4-N-[(3aR,6R,6aS)-2,2-dimethyl-4-(phenylmethoxymethyl)-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-5-nitropyrimidine-4,6-diamine

C20H23N5O5 — CID 10364394

IUPAC4-N-[(3aR,6R,6aS)-2,2-dimethyl-4-(phenylmethoxymethyl)-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-5-nitropyrimidine-4,6-diamine
SMILESCC1(C)O[C@@H]2[C@H](O1)C(COCc1ccccc1)=C[C@H]2Nc1ncnc(N)c1[N+](=O)[O-]
InChIInChI=1S/C20H23N5O5/c1-20(2)29-16-13(10-28-9-12-6-4-3-5-7-12)8-14(17(16)30-20)24-19-15(25(26)27)18(21)22-11-23-19/h3-8,11,14,16-17H,9-10H2,1-2H3,(H3,21,22,23,24)/t14-,16-,17+/m1/s1
InChIKeyFCNXKLNVTQQUKJ-OIISXLGYSA-N
MW413.43 g/mol
LogP2.42
Rot. Bonds7

About 4-N-[(3aR,6R,6aS)-2,2-dimethyl-4-(phenylmethoxymethyl)-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-5-nitropyrimidine-4,6-diamine

4-N-[(3aR,6R,6aS)-2,2-dimethyl-4-(phenylmethoxymethyl)-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-5-nitropyrimidine-4,6-diamine (PubChem CID 10364394) has the molecular formula C20H23N5O5 and a molecular weight of 413.43 g/mol. Its IUPAC name is 4-N-[(3aR,6R,6aS)-2,2-dimethyl-4-(phenylmethoxymethyl)-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-5-nitropyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-[(3aR,6R,6aS)-2,2-dimethyl-4-(phenylmethoxymethyl)-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-5-nitropyrimidine-4,6-diamine
PubChem CID10364394
Molecular FormulaC20H23N5O5
Molecular Weight413.43 g/mol
Exact Mass413.17
IUPAC Name4-N-[(3aR,6R,6aS)-2,2-dimethyl-4-(phenylmethoxymethyl)-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-5-nitropyrimidine-4,6-diamine
SMILESCC1(C)O[C@@H]2[C@H](O1)C(COCc1ccccc1)=C[C@H]2Nc1ncnc(N)c1[N+](=O)[O-]
InChIInChI=1S/C20H23N5O5/c1-20(2)29-16-13(10-28-9-12-6-4-3-5-7-12)8-14(17(16)30-20)24-19-15(25(26)27)18(21)22-11-23-19/h3-8,11,14,16-17H,9-10H2,1-2H3,(H3,21,22,23,24)/t14-,16-,17+/m1/s1
InChIKeyFCNXKLNVTQQUKJ-OIISXLGYSA-N
XLogP2.42
TPSA134.66 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.43
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-N-[(3aR,6R,6aS)-2,2-dimethyl-4-(phenylmethoxymethyl)-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-5-nitropyrimidine-4,6-diamine with MolForge

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Related Compounds

4-N-(4,4-dimethylcyclohexyl)-5-nitropyrimidine-4,6-diamine
CID 80837382
5-nitro-4-N-trimethylsilylpyrimidine-4,6-diamine
CID 71336225
6-chloro-5-nitro-N-[(1S,4R)-4-(phenylmethoxymethyl)cyclobut-2-en-1-yl]pyrimidin-4-amine
CID 10641352
5-nitro-6-(2-phenylhydrazinyl)pyrimidin-4-amine
CID 23489047
4-N-cyclopropyl-5-nitropyrimidine-4,6-diamine
CID 80770430
4-N-(2-methylcyclopropyl)-5-nitropyrimidine-4,6-diamine
CID 80826806
4-N-(2,2-dimethylpropyl)-5-nitropyrimidine-4,6-diamine
CID 80798432
9-[(3aR,6S,6aS)-5-chloro-2,2-dimethyl-4-(phenylmethoxymethyl)-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]purin-6-amine
CID 51003214
4-N-(2-ethylphenyl)-5-nitropyrimidine-4,6-diamine
CID 2959709
N'-(6-amino-5-nitropyrimidin-4-yl)-2-(4-nitrophenyl)acetohydrazide
CID 23489086
(2R,3S,5R)-2-[(6-amino-5-nitropyrimidin-4-yl)amino]-4,4-difluoro-5-(hydroxymethyl)oxolan-3-ol
CID 58996362
4-N-(3,4-dimethoxyphenyl)-5-nitropyrimidine-4,6-diamine
CID 2960174

Frequently Asked Questions

What is the IUPAC name of 4-N-[(3aR,6R,6aS)-2,2-dimethyl-4-(phenylmethoxymethyl)-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-5-nitropyrimidine-4,6-diamine?
The IUPAC name of 4-N-[(3aR,6R,6aS)-2,2-dimethyl-4-(phenylmethoxymethyl)-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-5-nitropyrimidine-4,6-diamine (CID 10364394) is 4-N-[(3aR,6R,6aS)-2,2-dimethyl-4-(phenylmethoxymethyl)-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-5-nitropyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-[(3aR,6R,6aS)-2,2-dimethyl-4-(phenylmethoxymethyl)-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-5-nitropyrimidine-4,6-diamine?
The canonical SMILES for 4-N-[(3aR,6R,6aS)-2,2-dimethyl-4-(phenylmethoxymethyl)-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-5-nitropyrimidine-4,6-diamine is CC1(C)O[C@@H]2[C@H](O1)C(COCc1ccccc1)=C[C@H]2Nc1ncnc(N)c1[N+](=O)[O-].
What is the InChIKey of 4-N-[(3aR,6R,6aS)-2,2-dimethyl-4-(phenylmethoxymethyl)-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-5-nitropyrimidine-4,6-diamine?
The InChIKey is FCNXKLNVTQQUKJ-OIISXLGYSA-N. The full InChI is InChI=1S/C20H23N5O5/c1-20(2)29-16-13(10-28-9-12-6-4-3-5-7-12)8-14(17(16)30-20)24-19-15(25(26)27)18(21)22-11-23-19/h3-8,11,14,16-17H,9-10H2,1-2H3,(H3,21,22,23,24)/t14-,16-,17+/m1/s1.
What are the key properties of 4-N-[(3aR,6R,6aS)-2,2-dimethyl-4-(phenylmethoxymethyl)-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-5-nitropyrimidine-4,6-diamine?
4-N-[(3aR,6R,6aS)-2,2-dimethyl-4-(phenylmethoxymethyl)-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-5-nitropyrimidine-4,6-diamine has a molecular weight of 413.43 g/mol, XLogP of 2.42, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(3aR,6R,6aS)-2,2-dimethyl-4-(phenylmethoxymethyl)-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-5-nitropyrimidine-4,6-diamine is sourced from PubChem (CID 10364394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).