4-[(3S)-oxolan-3-yl]-7-pyrimidin-2-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine

C16H19N5O — CID 97381312

IUPAC4-[(3S)-oxolan-3-yl]-7-pyrimidin-2-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine
SMILESc1cnc(N2CCc3ncnc([C@@H]4CCOC4)c3CC2)nc1
InChIInChI=1S/C16H19N5O/c1-5-17-16(18-6-1)21-7-2-13-14(3-8-21)19-11-20-15(13)12-4-9-22-10-12/h1,5-6,11-12H,2-4,7-10H2/t12-/m1/s1
InChIKeyVRLBQBIPPDSCJT-GFCCVEGCSA-N
MW297.36 g/mol
LogP1.38
Rot. Bonds2

About 4-[(3S)-oxolan-3-yl]-7-pyrimidin-2-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine

4-[(3S)-oxolan-3-yl]-7-pyrimidin-2-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine (PubChem CID 97381312) has the molecular formula C16H19N5O and a molecular weight of 297.36 g/mol. Its IUPAC name is 4-[(3S)-oxolan-3-yl]-7-pyrimidin-2-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine.

Molecular Properties

Compound Name4-[(3S)-oxolan-3-yl]-7-pyrimidin-2-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine
PubChem CID97381312
Molecular FormulaC16H19N5O
Molecular Weight297.36 g/mol
Exact Mass297.16
IUPAC Name4-[(3S)-oxolan-3-yl]-7-pyrimidin-2-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine
SMILESc1cnc(N2CCc3ncnc([C@@H]4CCOC4)c3CC2)nc1
InChIInChI=1S/C16H19N5O/c1-5-17-16(18-6-1)21-7-2-13-14(3-8-21)19-11-20-15(13)12-4-9-22-10-12/h1,5-6,11-12H,2-4,7-10H2/t12-/m1/s1
InChIKeyVRLBQBIPPDSCJT-GFCCVEGCSA-N
XLogP1.38
TPSA64.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.36
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-oxolan-3-yl]-7-pyrimidin-2-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine?
The IUPAC name of 4-[(3S)-oxolan-3-yl]-7-pyrimidin-2-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine (CID 97381312) is 4-[(3S)-oxolan-3-yl]-7-pyrimidin-2-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine.
What is the SMILES notation for 4-[(3S)-oxolan-3-yl]-7-pyrimidin-2-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine?
The canonical SMILES for 4-[(3S)-oxolan-3-yl]-7-pyrimidin-2-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine is c1cnc(N2CCc3ncnc([C@@H]4CCOC4)c3CC2)nc1.
What is the InChIKey of 4-[(3S)-oxolan-3-yl]-7-pyrimidin-2-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine?
The InChIKey is VRLBQBIPPDSCJT-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H19N5O/c1-5-17-16(18-6-1)21-7-2-13-14(3-8-21)19-11-20-15(13)12-4-9-22-10-12/h1,5-6,11-12H,2-4,7-10H2/t12-/m1/s1.
What are the key properties of 4-[(3S)-oxolan-3-yl]-7-pyrimidin-2-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine?
4-[(3S)-oxolan-3-yl]-7-pyrimidin-2-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine has a molecular weight of 297.36 g/mol, XLogP of 1.38, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-oxolan-3-yl]-7-pyrimidin-2-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine is sourced from PubChem (CID 97381312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).