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

C22H21ClFN7O2 — CID 170711645

IUPAC8-(2-chloro-4-fluorophenyl)-2,3-dimethyl-6-[2-(1-methylpyrazol-4-yl)morpholin-4-yl]pyrimido[5,4-d]pyrimidin-4-one
SMILESCc1nc2c(-c3ccc(F)cc3Cl)nc(N3CCOC(c4cnn(C)c4)C3)nc2c(=O)n1C
InChIInChI=1S/C22H21ClFN7O2/c1-12-26-19-18(15-5-4-14(24)8-16(15)23)27-22(28-20(19)21(32)30(12)3)31-6-7-33-17(11-31)13-9-25-29(2)10-13/h4-5,8-10,17H,6-7,11H2,1-3H3
InChIKeyMSZDWFCSJCINTC-UHFFFAOYSA-N
MW469.91 g/mol
LogP2.80
Rot. Bonds3

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

8-(2-chloro-4-fluorophenyl)-2,3-dimethyl-6-[2-(1-methylpyrazol-4-yl)morpholin-4-yl]pyrimido[5,4-d]pyrimidin-4-one (PubChem CID 170711645) has the molecular formula C22H21ClFN7O2 and a molecular weight of 469.91 g/mol. Its IUPAC name is 8-(2-chloro-4-fluorophenyl)-2,3-dimethyl-6-[2-(1-methylpyrazol-4-yl)morpholin-4-yl]pyrimido[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name8-(2-chloro-4-fluorophenyl)-2,3-dimethyl-6-[2-(1-methylpyrazol-4-yl)morpholin-4-yl]pyrimido[5,4-d]pyrimidin-4-one
PubChem CID170711645
Molecular FormulaC22H21ClFN7O2
Molecular Weight469.91 g/mol
Exact Mass469.14
IUPAC Name8-(2-chloro-4-fluorophenyl)-2,3-dimethyl-6-[2-(1-methylpyrazol-4-yl)morpholin-4-yl]pyrimido[5,4-d]pyrimidin-4-one
SMILESCc1nc2c(-c3ccc(F)cc3Cl)nc(N3CCOC(c4cnn(C)c4)C3)nc2c(=O)n1C
InChIInChI=1S/C22H21ClFN7O2/c1-12-26-19-18(15-5-4-14(24)8-16(15)23)27-22(28-20(19)21(32)30(12)3)31-6-7-33-17(11-31)13-9-25-29(2)10-13/h4-5,8-10,17H,6-7,11H2,1-3H3
InChIKeyMSZDWFCSJCINTC-UHFFFAOYSA-N
XLogP2.80
TPSA90.96 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.91
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 8-(2-chloro-4-fluorophenyl)-2,3-dimethyl-6-[2-(1-methylpyrazol-4-yl)morpholin-4-yl]pyrimido[5,4-d]pyrimidin-4-one?
The IUPAC name of 8-(2-chloro-4-fluorophenyl)-2,3-dimethyl-6-[2-(1-methylpyrazol-4-yl)morpholin-4-yl]pyrimido[5,4-d]pyrimidin-4-one (CID 170711645) is 8-(2-chloro-4-fluorophenyl)-2,3-dimethyl-6-[2-(1-methylpyrazol-4-yl)morpholin-4-yl]pyrimido[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 8-(2-chloro-4-fluorophenyl)-2,3-dimethyl-6-[2-(1-methylpyrazol-4-yl)morpholin-4-yl]pyrimido[5,4-d]pyrimidin-4-one?
The canonical SMILES for 8-(2-chloro-4-fluorophenyl)-2,3-dimethyl-6-[2-(1-methylpyrazol-4-yl)morpholin-4-yl]pyrimido[5,4-d]pyrimidin-4-one is Cc1nc2c(-c3ccc(F)cc3Cl)nc(N3CCOC(c4cnn(C)c4)C3)nc2c(=O)n1C.
What is the InChIKey of 8-(2-chloro-4-fluorophenyl)-2,3-dimethyl-6-[2-(1-methylpyrazol-4-yl)morpholin-4-yl]pyrimido[5,4-d]pyrimidin-4-one?
The InChIKey is MSZDWFCSJCINTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClFN7O2/c1-12-26-19-18(15-5-4-14(24)8-16(15)23)27-22(28-20(19)21(32)30(12)3)31-6-7-33-17(11-31)13-9-25-29(2)10-13/h4-5,8-10,17H,6-7,11H2,1-3H3.
What are the key properties of 8-(2-chloro-4-fluorophenyl)-2,3-dimethyl-6-[2-(1-methylpyrazol-4-yl)morpholin-4-yl]pyrimido[5,4-d]pyrimidin-4-one?
8-(2-chloro-4-fluorophenyl)-2,3-dimethyl-6-[2-(1-methylpyrazol-4-yl)morpholin-4-yl]pyrimido[5,4-d]pyrimidin-4-one has a molecular weight of 469.91 g/mol, XLogP of 2.80, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-chloro-4-fluorophenyl)-2,3-dimethyl-6-[2-(1-methylpyrazol-4-yl)morpholin-4-yl]pyrimido[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 170711645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).