1-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimido[4,5-d]pyrimidin-2-one

C18H21N7O2 — CID 163387115

IUPAC1-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimido[4,5-d]pyrimidin-2-one
SMILESCOc1cc(N2CCN(C)CC2)ccc1Nn1c(=O)ncc2cncnc21
InChIInChI=1S/C18H21N7O2/c1-23-5-7-24(8-6-23)14-3-4-15(16(9-14)27-2)22-25-17-13(10-19-12-21-17)11-20-18(25)26/h3-4,9-12,22H,5-8H2,1-2H3
InChIKeyXDNNQUIZUJBJFT-UHFFFAOYSA-N
MW367.41 g/mol
LogP0.82
Rot. Bonds4

About 1-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimido[4,5-d]pyrimidin-2-one

1-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimido[4,5-d]pyrimidin-2-one (PubChem CID 163387115) has the molecular formula C18H21N7O2 and a molecular weight of 367.41 g/mol. Its IUPAC name is 1-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimido[4,5-d]pyrimidin-2-one.

Molecular Properties

Compound Name1-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimido[4,5-d]pyrimidin-2-one
PubChem CID163387115
Molecular FormulaC18H21N7O2
Molecular Weight367.41 g/mol
Exact Mass367.18
IUPAC Name1-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimido[4,5-d]pyrimidin-2-one
SMILESCOc1cc(N2CCN(C)CC2)ccc1Nn1c(=O)ncc2cncnc21
InChIInChI=1S/C18H21N7O2/c1-23-5-7-24(8-6-23)14-3-4-15(16(9-14)27-2)22-25-17-13(10-19-12-21-17)11-20-18(25)26/h3-4,9-12,22H,5-8H2,1-2H3
InChIKeyXDNNQUIZUJBJFT-UHFFFAOYSA-N
XLogP0.82
TPSA88.41 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.41
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimido[4,5-d]pyrimidin-2-one?
The IUPAC name of 1-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimido[4,5-d]pyrimidin-2-one (CID 163387115) is 1-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimido[4,5-d]pyrimidin-2-one.
What is the SMILES notation for 1-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimido[4,5-d]pyrimidin-2-one?
The canonical SMILES for 1-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimido[4,5-d]pyrimidin-2-one is COc1cc(N2CCN(C)CC2)ccc1Nn1c(=O)ncc2cncnc21.
What is the InChIKey of 1-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimido[4,5-d]pyrimidin-2-one?
The InChIKey is XDNNQUIZUJBJFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N7O2/c1-23-5-7-24(8-6-23)14-3-4-15(16(9-14)27-2)22-25-17-13(10-19-12-21-17)11-20-18(25)26/h3-4,9-12,22H,5-8H2,1-2H3.
What are the key properties of 1-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimido[4,5-d]pyrimidin-2-one?
1-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimido[4,5-d]pyrimidin-2-one has a molecular weight of 367.41 g/mol, XLogP of 0.82, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimido[4,5-d]pyrimidin-2-one is sourced from PubChem (CID 163387115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).