7-[(2,4-difluorophenyl)methyl]-2-[methyl(pyridin-3-ylmethyl)amino]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one

C22H23F2N5O — CID 136665546

IUPAC7-[(2,4-difluorophenyl)methyl]-2-[methyl(pyridin-3-ylmethyl)amino]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
SMILESCN(Cc1cccnc1)c1nc2c(c(=O)[nH]1)CCN(Cc1ccc(F)cc1F)CC2
InChIInChI=1S/C22H23F2N5O/c1-28(13-15-3-2-8-25-12-15)22-26-20-7-10-29(9-6-18(20)21(30)27-22)14-16-4-5-17(23)11-19(16)24/h2-5,8,11-12H,6-7,9-10,13-14H2,1H3,(H,26,27,30)
InChIKeyHVUYRAIDSGACSH-UHFFFAOYSA-N
MW411.46 g/mol
LogP2.68
Rot. Bonds5

About 7-[(2,4-difluorophenyl)methyl]-2-[methyl(pyridin-3-ylmethyl)amino]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one

7-[(2,4-difluorophenyl)methyl]-2-[methyl(pyridin-3-ylmethyl)amino]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one (PubChem CID 136665546) has the molecular formula C22H23F2N5O and a molecular weight of 411.46 g/mol. Its IUPAC name is 7-[(2,4-difluorophenyl)methyl]-2-[methyl(pyridin-3-ylmethyl)amino]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one.

Molecular Properties

Compound Name7-[(2,4-difluorophenyl)methyl]-2-[methyl(pyridin-3-ylmethyl)amino]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
PubChem CID136665546
Molecular FormulaC22H23F2N5O
Molecular Weight411.46 g/mol
Exact Mass411.19
IUPAC Name7-[(2,4-difluorophenyl)methyl]-2-[methyl(pyridin-3-ylmethyl)amino]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
SMILESCN(Cc1cccnc1)c1nc2c(c(=O)[nH]1)CCN(Cc1ccc(F)cc1F)CC2
InChIInChI=1S/C22H23F2N5O/c1-28(13-15-3-2-8-25-12-15)22-26-20-7-10-29(9-6-18(20)21(30)27-22)14-16-4-5-17(23)11-19(16)24/h2-5,8,11-12H,6-7,9-10,13-14H2,1H3,(H,26,27,30)
InChIKeyHVUYRAIDSGACSH-UHFFFAOYSA-N
XLogP2.68
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-[(2,4-difluorophenyl)methyl]-2-[methyl(pyridin-3-ylmethyl)amino]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one?
The IUPAC name of 7-[(2,4-difluorophenyl)methyl]-2-[methyl(pyridin-3-ylmethyl)amino]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one (CID 136665546) is 7-[(2,4-difluorophenyl)methyl]-2-[methyl(pyridin-3-ylmethyl)amino]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one.
What is the SMILES notation for 7-[(2,4-difluorophenyl)methyl]-2-[methyl(pyridin-3-ylmethyl)amino]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one?
The canonical SMILES for 7-[(2,4-difluorophenyl)methyl]-2-[methyl(pyridin-3-ylmethyl)amino]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one is CN(Cc1cccnc1)c1nc2c(c(=O)[nH]1)CCN(Cc1ccc(F)cc1F)CC2.
What is the InChIKey of 7-[(2,4-difluorophenyl)methyl]-2-[methyl(pyridin-3-ylmethyl)amino]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one?
The InChIKey is HVUYRAIDSGACSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F2N5O/c1-28(13-15-3-2-8-25-12-15)22-26-20-7-10-29(9-6-18(20)21(30)27-22)14-16-4-5-17(23)11-19(16)24/h2-5,8,11-12H,6-7,9-10,13-14H2,1H3,(H,26,27,30).
What are the key properties of 7-[(2,4-difluorophenyl)methyl]-2-[methyl(pyridin-3-ylmethyl)amino]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one?
7-[(2,4-difluorophenyl)methyl]-2-[methyl(pyridin-3-ylmethyl)amino]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one has a molecular weight of 411.46 g/mol, XLogP of 2.68, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2,4-difluorophenyl)methyl]-2-[methyl(pyridin-3-ylmethyl)amino]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one is sourced from PubChem (CID 136665546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).