8-(4-chloro-2-fluorophenyl)-2,3-dimethyl-6-[(2R)-2-(1H-pyrazol-4-yl)morpholin-4-yl]pyrimido[5,4-d]pyrimidin-4-one

C21H19ClFN7O2 — CID 172611927

IUPAC8-(4-chloro-2-fluorophenyl)-2,3-dimethyl-6-[(2R)-2-(1H-pyrazol-4-yl)morpholin-4-yl]pyrimido[5,4-d]pyrimidin-4-one
SMILESCc1nc2c(-c3ccc(Cl)cc3F)nc(N3CCO[C@H](c4cn[nH]c4)C3)nc2c(=O)n1C
InChIInChI=1S/C21H19ClFN7O2/c1-11-26-18-17(14-4-3-13(22)7-15(14)23)27-21(28-19(18)20(31)29(11)2)30-5-6-32-16(10-30)12-8-24-25-9-12/h3-4,7-9,16H,5-6,10H2,1-2H3,(H,24,25)/t16-/m0/s1
InChIKeyYIKDBBKNFOMHRM-INIZCTEOSA-N
MW455.88 g/mol
LogP2.79
Rot. Bonds3

About 8-(4-chloro-2-fluorophenyl)-2,3-dimethyl-6-[(2R)-2-(1H-pyrazol-4-yl)morpholin-4-yl]pyrimido[5,4-d]pyrimidin-4-one

8-(4-chloro-2-fluorophenyl)-2,3-dimethyl-6-[(2R)-2-(1H-pyrazol-4-yl)morpholin-4-yl]pyrimido[5,4-d]pyrimidin-4-one (PubChem CID 172611927) has the molecular formula C21H19ClFN7O2 and a molecular weight of 455.88 g/mol. Its IUPAC name is 8-(4-chloro-2-fluorophenyl)-2,3-dimethyl-6-[(2R)-2-(1H-pyrazol-4-yl)morpholin-4-yl]pyrimido[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name8-(4-chloro-2-fluorophenyl)-2,3-dimethyl-6-[(2R)-2-(1H-pyrazol-4-yl)morpholin-4-yl]pyrimido[5,4-d]pyrimidin-4-one
PubChem CID172611927
Molecular FormulaC21H19ClFN7O2
Molecular Weight455.88 g/mol
Exact Mass455.13
IUPAC Name8-(4-chloro-2-fluorophenyl)-2,3-dimethyl-6-[(2R)-2-(1H-pyrazol-4-yl)morpholin-4-yl]pyrimido[5,4-d]pyrimidin-4-one
SMILESCc1nc2c(-c3ccc(Cl)cc3F)nc(N3CCO[C@H](c4cn[nH]c4)C3)nc2c(=O)n1C
InChIInChI=1S/C21H19ClFN7O2/c1-11-26-18-17(14-4-3-13(22)7-15(14)23)27-21(28-19(18)20(31)29(11)2)30-5-6-32-16(10-30)12-8-24-25-9-12/h3-4,7-9,16H,5-6,10H2,1-2H3,(H,24,25)/t16-/m0/s1
InChIKeyYIKDBBKNFOMHRM-INIZCTEOSA-N
XLogP2.79
TPSA101.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.88
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 8-(4-chloro-2-fluorophenyl)-2,3-dimethyl-6-[(2R)-2-(1H-pyrazol-4-yl)morpholin-4-yl]pyrimido[5,4-d]pyrimidin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-(4-chloro-2-fluorophenyl)-2,3-dimethyl-6-[(2R)-2-(1H-pyrazol-4-yl)morpholin-4-yl]pyrimido[5,4-d]pyrimidin-4-one?
The IUPAC name of 8-(4-chloro-2-fluorophenyl)-2,3-dimethyl-6-[(2R)-2-(1H-pyrazol-4-yl)morpholin-4-yl]pyrimido[5,4-d]pyrimidin-4-one (CID 172611927) is 8-(4-chloro-2-fluorophenyl)-2,3-dimethyl-6-[(2R)-2-(1H-pyrazol-4-yl)morpholin-4-yl]pyrimido[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 8-(4-chloro-2-fluorophenyl)-2,3-dimethyl-6-[(2R)-2-(1H-pyrazol-4-yl)morpholin-4-yl]pyrimido[5,4-d]pyrimidin-4-one?
The canonical SMILES for 8-(4-chloro-2-fluorophenyl)-2,3-dimethyl-6-[(2R)-2-(1H-pyrazol-4-yl)morpholin-4-yl]pyrimido[5,4-d]pyrimidin-4-one is Cc1nc2c(-c3ccc(Cl)cc3F)nc(N3CCO[C@H](c4cn[nH]c4)C3)nc2c(=O)n1C.
What is the InChIKey of 8-(4-chloro-2-fluorophenyl)-2,3-dimethyl-6-[(2R)-2-(1H-pyrazol-4-yl)morpholin-4-yl]pyrimido[5,4-d]pyrimidin-4-one?
The InChIKey is YIKDBBKNFOMHRM-INIZCTEOSA-N. The full InChI is InChI=1S/C21H19ClFN7O2/c1-11-26-18-17(14-4-3-13(22)7-15(14)23)27-21(28-19(18)20(31)29(11)2)30-5-6-32-16(10-30)12-8-24-25-9-12/h3-4,7-9,16H,5-6,10H2,1-2H3,(H,24,25)/t16-/m0/s1.
What are the key properties of 8-(4-chloro-2-fluorophenyl)-2,3-dimethyl-6-[(2R)-2-(1H-pyrazol-4-yl)morpholin-4-yl]pyrimido[5,4-d]pyrimidin-4-one?
8-(4-chloro-2-fluorophenyl)-2,3-dimethyl-6-[(2R)-2-(1H-pyrazol-4-yl)morpholin-4-yl]pyrimido[5,4-d]pyrimidin-4-one has a molecular weight of 455.88 g/mol, XLogP of 2.79, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-chloro-2-fluorophenyl)-2,3-dimethyl-6-[(2R)-2-(1H-pyrazol-4-yl)morpholin-4-yl]pyrimido[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 172611927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).