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

C30H39Cl2N7O5 — CID 135316952

IUPAC3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-4-yl]-7-(oxan-4-ylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one
SMILESCOc1cc(OC)c(Cl)c(N2Cc3cnc(NC4CCOCC4)nc3N(C3CCN(C(=O)/C=C/CN(C)C)CC3)C2=O)c1Cl
InChIInChI=1S/C30H39Cl2N7O5/c1-36(2)11-5-6-24(40)37-12-7-21(8-13-37)39-28-19(17-33-29(35-28)34-20-9-14-44-15-10-20)18-38(30(39)41)27-25(31)22(42-3)16-23(43-4)26(27)32/h5-6,16-17,20-21H,7-15,18H2,1-4H3,(H,33,34,35)/b6-5+
InChIKeyVEGCSHHXEINKOV-AATRIKPKSA-N
MW648.59 g/mol
LogP4.45
Rot. Bonds9

About 3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-4-yl]-7-(oxan-4-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-(oxan-4-ylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one (PubChem CID 135316952) has the molecular formula C30H39Cl2N7O5 and a molecular weight of 648.59 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-(oxan-4-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-(oxan-4-ylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one
PubChem CID135316952
Molecular FormulaC30H39Cl2N7O5
Molecular Weight648.59 g/mol
Exact Mass647.24
IUPAC Name3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-4-yl]-7-(oxan-4-ylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one
SMILESCOc1cc(OC)c(Cl)c(N2Cc3cnc(NC4CCOCC4)nc3N(C3CCN(C(=O)/C=C/CN(C)C)CC3)C2=O)c1Cl
InChIInChI=1S/C30H39Cl2N7O5/c1-36(2)11-5-6-24(40)37-12-7-21(8-13-37)39-28-19(17-33-29(35-28)34-20-9-14-44-15-10-20)18-38(30(39)41)27-25(31)22(42-3)16-23(43-4)26(27)32/h5-6,16-17,20-21H,7-15,18H2,1-4H3,(H,33,34,35)/b6-5+
InChIKeyVEGCSHHXEINKOV-AATRIKPKSA-N
XLogP4.45
TPSA112.60 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500648.59
LogP ≤ 54.45
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-(oxan-4-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-(oxan-4-ylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one (CID 135316952) is 3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-4-yl]-7-(oxan-4-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-(oxan-4-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-(oxan-4-ylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one is COc1cc(OC)c(Cl)c(N2Cc3cnc(NC4CCOCC4)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-(oxan-4-ylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one?
The InChIKey is VEGCSHHXEINKOV-AATRIKPKSA-N. The full InChI is InChI=1S/C30H39Cl2N7O5/c1-36(2)11-5-6-24(40)37-12-7-21(8-13-37)39-28-19(17-33-29(35-28)34-20-9-14-44-15-10-20)18-38(30(39)41)27-25(31)22(42-3)16-23(43-4)26(27)32/h5-6,16-17,20-21H,7-15,18H2,1-4H3,(H,33,34,35)/b6-5+.
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-(oxan-4-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-(oxan-4-ylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one has a molecular weight of 648.59 g/mol, XLogP of 4.45, 9 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-(oxan-4-ylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one is sourced from PubChem (CID 135316952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).