7-[[(2R)-oxolan-2-yl]methyl]-2-pyrazin-2-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one

C17H21N5O2 — CID 136682401

IUPAC7-[[(2R)-oxolan-2-yl]methyl]-2-pyrazin-2-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
SMILESO=c1[nH]c(-c2cnccn2)nc2c1CCN(C[C@H]1CCCO1)CC2
InChIInChI=1S/C17H21N5O2/c23-17-13-3-7-22(11-12-2-1-9-24-12)8-4-14(13)20-16(21-17)15-10-18-5-6-19-15/h5-6,10,12H,1-4,7-9,11H2,(H,20,21,23)/t12-/m1/s1
InChIKeyXZFIWNBPBNRVQE-GFCCVEGCSA-N
MW327.39 g/mol
LogP0.81
Rot. Bonds3

About 7-[[(2R)-oxolan-2-yl]methyl]-2-pyrazin-2-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one

7-[[(2R)-oxolan-2-yl]methyl]-2-pyrazin-2-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one (PubChem CID 136682401) has the molecular formula C17H21N5O2 and a molecular weight of 327.39 g/mol. Its IUPAC name is 7-[[(2R)-oxolan-2-yl]methyl]-2-pyrazin-2-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one.

Molecular Properties

Compound Name7-[[(2R)-oxolan-2-yl]methyl]-2-pyrazin-2-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
PubChem CID136682401
Molecular FormulaC17H21N5O2
Molecular Weight327.39 g/mol
Exact Mass327.17
IUPAC Name7-[[(2R)-oxolan-2-yl]methyl]-2-pyrazin-2-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
SMILESO=c1[nH]c(-c2cnccn2)nc2c1CCN(C[C@H]1CCCO1)CC2
InChIInChI=1S/C17H21N5O2/c23-17-13-3-7-22(11-12-2-1-9-24-12)8-4-14(13)20-16(21-17)15-10-18-5-6-19-15/h5-6,10,12H,1-4,7-9,11H2,(H,20,21,23)/t12-/m1/s1
InChIKeyXZFIWNBPBNRVQE-GFCCVEGCSA-N
XLogP0.81
TPSA84.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.39
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-[[(2R)-oxolan-2-yl]methyl]-2-pyrazin-2-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one?
The IUPAC name of 7-[[(2R)-oxolan-2-yl]methyl]-2-pyrazin-2-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one (CID 136682401) is 7-[[(2R)-oxolan-2-yl]methyl]-2-pyrazin-2-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one.
What is the SMILES notation for 7-[[(2R)-oxolan-2-yl]methyl]-2-pyrazin-2-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one?
The canonical SMILES for 7-[[(2R)-oxolan-2-yl]methyl]-2-pyrazin-2-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one is O=c1[nH]c(-c2cnccn2)nc2c1CCN(C[C@H]1CCCO1)CC2.
What is the InChIKey of 7-[[(2R)-oxolan-2-yl]methyl]-2-pyrazin-2-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one?
The InChIKey is XZFIWNBPBNRVQE-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H21N5O2/c23-17-13-3-7-22(11-12-2-1-9-24-12)8-4-14(13)20-16(21-17)15-10-18-5-6-19-15/h5-6,10,12H,1-4,7-9,11H2,(H,20,21,23)/t12-/m1/s1.
What are the key properties of 7-[[(2R)-oxolan-2-yl]methyl]-2-pyrazin-2-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one?
7-[[(2R)-oxolan-2-yl]methyl]-2-pyrazin-2-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one has a molecular weight of 327.39 g/mol, XLogP of 0.81, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[(2R)-oxolan-2-yl]methyl]-2-pyrazin-2-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one is sourced from PubChem (CID 136682401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).