[(3aR,4R,6R,6aR)-2,2-dimethyl-4-[(2,4,6-trichloropyrimido[5,4-d]pyrimidin-8-yl)amino]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol

C14H14Cl3N5O4 — CID 14444243

IUPAC[(3aR,4R,6R,6aR)-2,2-dimethyl-4-[(2,4,6-trichloropyrimido[5,4-d]pyrimidin-8-yl)amino]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](CO)O[C@H]2Nc1nc(Cl)nc2c(Cl)nc(Cl)nc12
InChIInChI=1S/C14H14Cl3N5O4/c1-14(2)25-7-4(3-23)24-11(8(7)26-14)21-10-6-5(18-13(17)22-10)9(15)20-12(16)19-6/h4,7-8,11,23H,3H2,1-2H3,(H,18,21,22)/t4-,7-,8-,11-/m1/s1
InChIKeyATMDHHUBDVMCNX-TZQXKBMNSA-N
MW422.66 g/mol
LogP2.03
Rot. Bonds3

About [(3aR,4R,6R,6aR)-2,2-dimethyl-4-[(2,4,6-trichloropyrimido[5,4-d]pyrimidin-8-yl)amino]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol

[(3aR,4R,6R,6aR)-2,2-dimethyl-4-[(2,4,6-trichloropyrimido[5,4-d]pyrimidin-8-yl)amino]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol (PubChem CID 14444243) has the molecular formula C14H14Cl3N5O4 and a molecular weight of 422.66 g/mol. Its IUPAC name is [(3aR,4R,6R,6aR)-2,2-dimethyl-4-[(2,4,6-trichloropyrimido[5,4-d]pyrimidin-8-yl)amino]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol.

Molecular Properties

Compound Name[(3aR,4R,6R,6aR)-2,2-dimethyl-4-[(2,4,6-trichloropyrimido[5,4-d]pyrimidin-8-yl)amino]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol
PubChem CID14444243
Molecular FormulaC14H14Cl3N5O4
Molecular Weight422.66 g/mol
Exact Mass421.01
IUPAC Name[(3aR,4R,6R,6aR)-2,2-dimethyl-4-[(2,4,6-trichloropyrimido[5,4-d]pyrimidin-8-yl)amino]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](CO)O[C@H]2Nc1nc(Cl)nc2c(Cl)nc(Cl)nc12
InChIInChI=1S/C14H14Cl3N5O4/c1-14(2)25-7-4(3-23)24-11(8(7)26-14)21-10-6-5(18-13(17)22-10)9(15)20-12(16)19-6/h4,7-8,11,23H,3H2,1-2H3,(H,18,21,22)/t4-,7-,8-,11-/m1/s1
InChIKeyATMDHHUBDVMCNX-TZQXKBMNSA-N
XLogP2.03
TPSA111.51 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.66
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze [(3aR,4R,6R,6aR)-2,2-dimethyl-4-[(2,4,6-trichloropyrimido[5,4-d]pyrimidin-8-yl)amino]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol with MolForge

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Related Compounds

[(3aR,4R,6R,6aR)-4-[(8-amino-2-chloropyrimido[5,4-d]pyrimidin-4-yl)amino]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol
CID 14444288
4-[[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]amino]-6-chloro-2-(1,3-dioxoisoindol-2-yl)pyrimidine-5-carbonitrile
CID 53342336
[(3aR,4R,6R,6aR)-4-[2-chloro-6-[[(3R)-oxolan-3-yl]amino]purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol
CID 20592053
[(3aR,4R,6R,6aR)-4-[6-chloro-4-(cyclopropylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol
CID 171158878
[[6-chloro-9-[6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-2-yl]amino]methanone;rubidium(1+)
CID 58085652
[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-[2-chloro-6-(cyclopentylamino)-5-methanimidoylpyrimidin-4-yl]azanium
CID 142446188
[(4R)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol
CID 123304821
[(3aS,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol
CID 12696595
[(3aR,4R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol
CID 129137009
(3aS,6S)-4-(hydroxymethyl)-6-(4-methoxyphenoxy)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol
CID 121233814
[(2S,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methanol
CID 58013640
[(1R,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methanol
CID 70451170

Frequently Asked Questions

What is the IUPAC name of [(3aR,4R,6R,6aR)-2,2-dimethyl-4-[(2,4,6-trichloropyrimido[5,4-d]pyrimidin-8-yl)amino]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol?
The IUPAC name of [(3aR,4R,6R,6aR)-2,2-dimethyl-4-[(2,4,6-trichloropyrimido[5,4-d]pyrimidin-8-yl)amino]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol (CID 14444243) is [(3aR,4R,6R,6aR)-2,2-dimethyl-4-[(2,4,6-trichloropyrimido[5,4-d]pyrimidin-8-yl)amino]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol.
What is the SMILES notation for [(3aR,4R,6R,6aR)-2,2-dimethyl-4-[(2,4,6-trichloropyrimido[5,4-d]pyrimidin-8-yl)amino]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol?
The canonical SMILES for [(3aR,4R,6R,6aR)-2,2-dimethyl-4-[(2,4,6-trichloropyrimido[5,4-d]pyrimidin-8-yl)amino]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol is CC1(C)O[C@@H]2[C@H](O1)[C@@H](CO)O[C@H]2Nc1nc(Cl)nc2c(Cl)nc(Cl)nc12.
What is the InChIKey of [(3aR,4R,6R,6aR)-2,2-dimethyl-4-[(2,4,6-trichloropyrimido[5,4-d]pyrimidin-8-yl)amino]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol?
The InChIKey is ATMDHHUBDVMCNX-TZQXKBMNSA-N. The full InChI is InChI=1S/C14H14Cl3N5O4/c1-14(2)25-7-4(3-23)24-11(8(7)26-14)21-10-6-5(18-13(17)22-10)9(15)20-12(16)19-6/h4,7-8,11,23H,3H2,1-2H3,(H,18,21,22)/t4-,7-,8-,11-/m1/s1.
What are the key properties of [(3aR,4R,6R,6aR)-2,2-dimethyl-4-[(2,4,6-trichloropyrimido[5,4-d]pyrimidin-8-yl)amino]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol?
[(3aR,4R,6R,6aR)-2,2-dimethyl-4-[(2,4,6-trichloropyrimido[5,4-d]pyrimidin-8-yl)amino]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol has a molecular weight of 422.66 g/mol, XLogP of 2.03, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4R,6R,6aR)-2,2-dimethyl-4-[(2,4,6-trichloropyrimido[5,4-d]pyrimidin-8-yl)amino]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol is sourced from PubChem (CID 14444243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).