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

C28H37Cl2N7O4 — CID 135316982

IUPAC3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-4-yl]-7-(propan-2-ylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one
SMILESCOc1cc(OC)c(Cl)c(N2Cc3cnc(NC(C)C)nc3N(C3CCN(C(=O)/C=C/CN(C)C)CC3)C2=O)c1Cl
InChIInChI=1S/C28H37Cl2N7O4/c1-17(2)32-27-31-15-18-16-36(25-23(29)20(40-5)14-21(41-6)24(25)30)28(39)37(26(18)33-27)19-9-12-35(13-10-19)22(38)8-7-11-34(3)4/h7-8,14-15,17,19H,9-13,16H2,1-6H3,(H,31,32,33)/b8-7+
InChIKeyQBOPLHQHJDUIPC-BQYQJAHWSA-N
MW606.56 g/mol
LogP4.68
Rot. Bonds9

About 3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-4-yl]-7-(propan-2-ylamino)-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-(propan-2-ylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one (PubChem CID 135316982) has the molecular formula C28H37Cl2N7O4 and a molecular weight of 606.56 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-(propan-2-ylamino)-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-(propan-2-ylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one
PubChem CID135316982
Molecular FormulaC28H37Cl2N7O4
Molecular Weight606.56 g/mol
Exact Mass605.23
IUPAC Name3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-4-yl]-7-(propan-2-ylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one
SMILESCOc1cc(OC)c(Cl)c(N2Cc3cnc(NC(C)C)nc3N(C3CCN(C(=O)/C=C/CN(C)C)CC3)C2=O)c1Cl
InChIInChI=1S/C28H37Cl2N7O4/c1-17(2)32-27-31-15-18-16-36(25-23(29)20(40-5)14-21(41-6)24(25)30)28(39)37(26(18)33-27)19-9-12-35(13-10-19)22(38)8-7-11-34(3)4/h7-8,14-15,17,19H,9-13,16H2,1-6H3,(H,31,32,33)/b8-7+
InChIKeyQBOPLHQHJDUIPC-BQYQJAHWSA-N
XLogP4.68
TPSA103.37 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.56
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-(propan-2-ylamino)-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-(propan-2-ylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one (CID 135316982) is 3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-4-yl]-7-(propan-2-ylamino)-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-(propan-2-ylamino)-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-(propan-2-ylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one is COc1cc(OC)c(Cl)c(N2Cc3cnc(NC(C)C)nc3N(C3CCN(C(=O)/C=C/CN(C)C)CC3)C2=O)c1Cl.
What is the InChIKey of 3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-4-yl]-7-(propan-2-ylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one?
The InChIKey is QBOPLHQHJDUIPC-BQYQJAHWSA-N. The full InChI is InChI=1S/C28H37Cl2N7O4/c1-17(2)32-27-31-15-18-16-36(25-23(29)20(40-5)14-21(41-6)24(25)30)28(39)37(26(18)33-27)19-9-12-35(13-10-19)22(38)8-7-11-34(3)4/h7-8,14-15,17,19H,9-13,16H2,1-6H3,(H,31,32,33)/b8-7+.
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-(propan-2-ylamino)-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-(propan-2-ylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one has a molecular weight of 606.56 g/mol, XLogP of 4.68, 9 rotatable bonds, 1 hydrogen bond donors, and 8 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-(propan-2-ylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one is sourced from PubChem (CID 135316982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).