3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-4-yl]-7-(4-methoxyanilino)-4H-pyrimido[4,5-d]pyrimidin-2-one

C32H37Cl2N7O5 — CID 135317017

IUPAC3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-4-yl]-7-(4-methoxyanilino)-4H-pyrimido[4,5-d]pyrimidin-2-one
SMILESCOc1ccc(Nc2ncc3c(n2)N(C2CCN(C(=O)/C=C/CN(C)C)CC2)C(=O)N(c2c(Cl)c(OC)cc(OC)c2Cl)C3)cc1
InChIInChI=1S/C32H37Cl2N7O5/c1-38(2)14-6-7-26(42)39-15-12-22(13-16-39)41-30-20(18-35-31(37-30)36-21-8-10-23(44-3)11-9-21)19-40(32(41)43)29-27(33)24(45-4)17-25(46-5)28(29)34/h6-11,17-18,22H,12-16,19H2,1-5H3,(H,35,36,37)/b7-6+
InChIKeyUSRVMHONXWVKPD-VOTSOKGWSA-N
MW670.60 g/mol
LogP5.61
Rot. Bonds10

About 3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-4-yl]-7-(4-methoxyanilino)-4H-pyrimido[4,5-d]pyrimidin-2-one

3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-4-yl]-7-(4-methoxyanilino)-4H-pyrimido[4,5-d]pyrimidin-2-one (PubChem CID 135317017) has the molecular formula C32H37Cl2N7O5 and a molecular weight of 670.60 g/mol. Its IUPAC name is 3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-4-yl]-7-(4-methoxyanilino)-4H-pyrimido[4,5-d]pyrimidin-2-one.

Molecular Properties

Compound Name3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-4-yl]-7-(4-methoxyanilino)-4H-pyrimido[4,5-d]pyrimidin-2-one
PubChem CID135317017
Molecular FormulaC32H37Cl2N7O5
Molecular Weight670.60 g/mol
Exact Mass669.22
IUPAC Name3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-4-yl]-7-(4-methoxyanilino)-4H-pyrimido[4,5-d]pyrimidin-2-one
SMILESCOc1ccc(Nc2ncc3c(n2)N(C2CCN(C(=O)/C=C/CN(C)C)CC2)C(=O)N(c2c(Cl)c(OC)cc(OC)c2Cl)C3)cc1
InChIInChI=1S/C32H37Cl2N7O5/c1-38(2)14-6-7-26(42)39-15-12-22(13-16-39)41-30-20(18-35-31(37-30)36-21-8-10-23(44-3)11-9-21)19-40(32(41)43)29-27(33)24(45-4)17-25(46-5)28(29)34/h6-11,17-18,22H,12-16,19H2,1-5H3,(H,35,36,37)/b7-6+
InChIKeyUSRVMHONXWVKPD-VOTSOKGWSA-N
XLogP5.61
TPSA112.60 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.60
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-4-yl]-7-(4-methoxyanilino)-4H-pyrimido[4,5-d]pyrimidin-2-one?
The IUPAC name of 3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-4-yl]-7-(4-methoxyanilino)-4H-pyrimido[4,5-d]pyrimidin-2-one (CID 135317017) is 3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-4-yl]-7-(4-methoxyanilino)-4H-pyrimido[4,5-d]pyrimidin-2-one.
What is the SMILES notation for 3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-4-yl]-7-(4-methoxyanilino)-4H-pyrimido[4,5-d]pyrimidin-2-one?
The canonical SMILES for 3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-4-yl]-7-(4-methoxyanilino)-4H-pyrimido[4,5-d]pyrimidin-2-one is COc1ccc(Nc2ncc3c(n2)N(C2CCN(C(=O)/C=C/CN(C)C)CC2)C(=O)N(c2c(Cl)c(OC)cc(OC)c2Cl)C3)cc1.
What is the InChIKey of 3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-4-yl]-7-(4-methoxyanilino)-4H-pyrimido[4,5-d]pyrimidin-2-one?
The InChIKey is USRVMHONXWVKPD-VOTSOKGWSA-N. The full InChI is InChI=1S/C32H37Cl2N7O5/c1-38(2)14-6-7-26(42)39-15-12-22(13-16-39)41-30-20(18-35-31(37-30)36-21-8-10-23(44-3)11-9-21)19-40(32(41)43)29-27(33)24(45-4)17-25(46-5)28(29)34/h6-11,17-18,22H,12-16,19H2,1-5H3,(H,35,36,37)/b7-6+.
What are the key properties of 3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-4-yl]-7-(4-methoxyanilino)-4H-pyrimido[4,5-d]pyrimidin-2-one?
3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-4-yl]-7-(4-methoxyanilino)-4H-pyrimido[4,5-d]pyrimidin-2-one has a molecular weight of 670.60 g/mol, XLogP of 5.61, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-4-yl]-7-(4-methoxyanilino)-4H-pyrimido[4,5-d]pyrimidin-2-one is sourced from PubChem (CID 135317017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).