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

C29H37Cl2N7O5 — CID 135318783

IUPAC3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-4-yl]-7-(oxolan-3-ylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one
SMILESCOc1cc(OC)c(Cl)c(N2Cc3cnc(NC4CCOC4)nc3N(C3CCN(C(=O)/C=C/CN(C)C)CC3)C2=O)c1Cl
InChIInChI=1S/C29H37Cl2N7O5/c1-35(2)10-5-6-23(39)36-11-7-20(8-12-36)38-27-18(15-32-28(34-27)33-19-9-13-43-17-19)16-37(29(38)40)26-24(30)21(41-3)14-22(42-4)25(26)31/h5-6,14-15,19-20H,7-13,16-17H2,1-4H3,(H,32,33,34)/b6-5+
InChIKeyQTZWCECBLKRZBR-AATRIKPKSA-N
MW634.57 g/mol
LogP4.06
Rot. Bonds9

About 3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-4-yl]-7-(oxolan-3-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-(oxolan-3-ylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one (PubChem CID 135318783) has the molecular formula C29H37Cl2N7O5 and a molecular weight of 634.57 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-(oxolan-3-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-(oxolan-3-ylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one
PubChem CID135318783
Molecular FormulaC29H37Cl2N7O5
Molecular Weight634.57 g/mol
Exact Mass633.22
IUPAC Name3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-4-yl]-7-(oxolan-3-ylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one
SMILESCOc1cc(OC)c(Cl)c(N2Cc3cnc(NC4CCOC4)nc3N(C3CCN(C(=O)/C=C/CN(C)C)CC3)C2=O)c1Cl
InChIInChI=1S/C29H37Cl2N7O5/c1-35(2)10-5-6-23(39)36-11-7-20(8-12-36)38-27-18(15-32-28(34-27)33-19-9-13-43-17-19)16-37(29(38)40)26-24(30)21(41-3)14-22(42-4)25(26)31/h5-6,14-15,19-20H,7-13,16-17H2,1-4H3,(H,32,33,34)/b6-5+
InChIKeyQTZWCECBLKRZBR-AATRIKPKSA-N
XLogP4.06
TPSA112.60 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500634.57
LogP ≤ 54.06
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-(oxolan-3-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-(oxolan-3-ylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one (CID 135318783) is 3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-4-yl]-7-(oxolan-3-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-(oxolan-3-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-(oxolan-3-ylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one is COc1cc(OC)c(Cl)c(N2Cc3cnc(NC4CCOC4)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-(oxolan-3-ylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one?
The InChIKey is QTZWCECBLKRZBR-AATRIKPKSA-N. The full InChI is InChI=1S/C29H37Cl2N7O5/c1-35(2)10-5-6-23(39)36-11-7-20(8-12-36)38-27-18(15-32-28(34-27)33-19-9-13-43-17-19)16-37(29(38)40)26-24(30)21(41-3)14-22(42-4)25(26)31/h5-6,14-15,19-20H,7-13,16-17H2,1-4H3,(H,32,33,34)/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-(oxolan-3-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-(oxolan-3-ylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one has a molecular weight of 634.57 g/mol, XLogP of 4.06, 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-(oxolan-3-ylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one is sourced from PubChem (CID 135318783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).