[(3S,3aS,6S,6aS)-3-[[4-[4-(dimethylamino)phenyl]pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-ethylcarbamate

C21H27N5O4 — CID 162801824

IUPAC[(3S,3aS,6S,6aS)-3-[[4-[4-(dimethylamino)phenyl]pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-ethylcarbamate
SMILESCCNC(=O)O[C@H]1CO[C@@H]2[C@@H]1OC[C@@H]2Nc1nccc(-c2ccc(N(C)C)cc2)n1
InChIInChI=1S/C21H27N5O4/c1-4-22-21(27)30-17-12-29-18-16(11-28-19(17)18)25-20-23-10-9-15(24-20)13-5-7-14(8-6-13)26(2)3/h5-10,16-19H,4,11-12H2,1-3H3,(H,22,27)(H,23,24,25)/t16-,17-,18-,19+/m0/s1
InChIKeyRUNMFDIMDVXALT-CADBVGFASA-N
MW413.48 g/mol
LogP1.90
Rot. Bonds6

About [(3S,3aS,6S,6aS)-3-[[4-[4-(dimethylamino)phenyl]pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-ethylcarbamate

[(3S,3aS,6S,6aS)-3-[[4-[4-(dimethylamino)phenyl]pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-ethylcarbamate (PubChem CID 162801824) has the molecular formula C21H27N5O4 and a molecular weight of 413.48 g/mol. Its IUPAC name is [(3S,3aS,6S,6aS)-3-[[4-[4-(dimethylamino)phenyl]pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-ethylcarbamate.

Molecular Properties

Compound Name[(3S,3aS,6S,6aS)-3-[[4-[4-(dimethylamino)phenyl]pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-ethylcarbamate
PubChem CID162801824
Molecular FormulaC21H27N5O4
Molecular Weight413.48 g/mol
Exact Mass413.21
IUPAC Name[(3S,3aS,6S,6aS)-3-[[4-[4-(dimethylamino)phenyl]pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-ethylcarbamate
SMILESCCNC(=O)O[C@H]1CO[C@@H]2[C@@H]1OC[C@@H]2Nc1nccc(-c2ccc(N(C)C)cc2)n1
InChIInChI=1S/C21H27N5O4/c1-4-22-21(27)30-17-12-29-18-16(11-28-19(17)18)25-20-23-10-9-15(24-20)13-5-7-14(8-6-13)26(2)3/h5-10,16-19H,4,11-12H2,1-3H3,(H,22,27)(H,23,24,25)/t16-,17-,18-,19+/m0/s1
InChIKeyRUNMFDIMDVXALT-CADBVGFASA-N
XLogP1.90
TPSA97.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.48
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [(3S,3aS,6S,6aS)-3-[[4-[4-(dimethylamino)phenyl]pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-ethylcarbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3S,3aS,6S,6aS)-3-[[4-[4-(dimethylamino)phenyl]pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-ethylcarbamate?
The IUPAC name of [(3S,3aS,6S,6aS)-3-[[4-[4-(dimethylamino)phenyl]pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-ethylcarbamate (CID 162801824) is [(3S,3aS,6S,6aS)-3-[[4-[4-(dimethylamino)phenyl]pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-ethylcarbamate.
What is the SMILES notation for [(3S,3aS,6S,6aS)-3-[[4-[4-(dimethylamino)phenyl]pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-ethylcarbamate?
The canonical SMILES for [(3S,3aS,6S,6aS)-3-[[4-[4-(dimethylamino)phenyl]pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-ethylcarbamate is CCNC(=O)O[C@H]1CO[C@@H]2[C@@H]1OC[C@@H]2Nc1nccc(-c2ccc(N(C)C)cc2)n1.
What is the InChIKey of [(3S,3aS,6S,6aS)-3-[[4-[4-(dimethylamino)phenyl]pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-ethylcarbamate?
The InChIKey is RUNMFDIMDVXALT-CADBVGFASA-N. The full InChI is InChI=1S/C21H27N5O4/c1-4-22-21(27)30-17-12-29-18-16(11-28-19(17)18)25-20-23-10-9-15(24-20)13-5-7-14(8-6-13)26(2)3/h5-10,16-19H,4,11-12H2,1-3H3,(H,22,27)(H,23,24,25)/t16-,17-,18-,19+/m0/s1.
What are the key properties of [(3S,3aS,6S,6aS)-3-[[4-[4-(dimethylamino)phenyl]pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-ethylcarbamate?
[(3S,3aS,6S,6aS)-3-[[4-[4-(dimethylamino)phenyl]pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-ethylcarbamate has a molecular weight of 413.48 g/mol, XLogP of 1.90, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,3aS,6S,6aS)-3-[[4-[4-(dimethylamino)phenyl]pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-ethylcarbamate is sourced from PubChem (CID 162801824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).