7-[2,2-dimethyl-3-(4-methylpiperazin-1-yl)propyl]-2-methyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one

C18H31N5O — CID 136858860

IUPAC7-[2,2-dimethyl-3-(4-methylpiperazin-1-yl)propyl]-2-methyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESCc1nc2c(c(=O)[nH]1)CCN(CC(C)(C)CN1CCN(C)CC1)C2
InChIInChI=1S/C18H31N5O/c1-14-19-16-11-23(6-5-15(16)17(24)20-14)13-18(2,3)12-22-9-7-21(4)8-10-22/h5-13H2,1-4H3,(H,19,20,24)
InChIKeySDSRTVCHSKUXCJ-UHFFFAOYSA-N
MW333.48 g/mol
LogP0.71
Rot. Bonds4

About 7-[2,2-dimethyl-3-(4-methylpiperazin-1-yl)propyl]-2-methyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one

7-[2,2-dimethyl-3-(4-methylpiperazin-1-yl)propyl]-2-methyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (PubChem CID 136858860) has the molecular formula C18H31N5O and a molecular weight of 333.48 g/mol. Its IUPAC name is 7-[2,2-dimethyl-3-(4-methylpiperazin-1-yl)propyl]-2-methyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-[2,2-dimethyl-3-(4-methylpiperazin-1-yl)propyl]-2-methyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
PubChem CID136858860
Molecular FormulaC18H31N5O
Molecular Weight333.48 g/mol
Exact Mass333.25
IUPAC Name7-[2,2-dimethyl-3-(4-methylpiperazin-1-yl)propyl]-2-methyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESCc1nc2c(c(=O)[nH]1)CCN(CC(C)(C)CN1CCN(C)CC1)C2
InChIInChI=1S/C18H31N5O/c1-14-19-16-11-23(6-5-15(16)17(24)20-14)13-18(2,3)12-22-9-7-21(4)8-10-22/h5-13H2,1-4H3,(H,19,20,24)
InChIKeySDSRTVCHSKUXCJ-UHFFFAOYSA-N
XLogP0.71
TPSA55.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.48
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-[2,2-dimethyl-3-(4-methylpiperazin-1-yl)propyl]-2-methyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 7-[2,2-dimethyl-3-(4-methylpiperazin-1-yl)propyl]-2-methyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (CID 136858860) is 7-[2,2-dimethyl-3-(4-methylpiperazin-1-yl)propyl]-2-methyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 7-[2,2-dimethyl-3-(4-methylpiperazin-1-yl)propyl]-2-methyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 7-[2,2-dimethyl-3-(4-methylpiperazin-1-yl)propyl]-2-methyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is Cc1nc2c(c(=O)[nH]1)CCN(CC(C)(C)CN1CCN(C)CC1)C2.
What is the InChIKey of 7-[2,2-dimethyl-3-(4-methylpiperazin-1-yl)propyl]-2-methyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The InChIKey is SDSRTVCHSKUXCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N5O/c1-14-19-16-11-23(6-5-15(16)17(24)20-14)13-18(2,3)12-22-9-7-21(4)8-10-22/h5-13H2,1-4H3,(H,19,20,24).
What are the key properties of 7-[2,2-dimethyl-3-(4-methylpiperazin-1-yl)propyl]-2-methyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
7-[2,2-dimethyl-3-(4-methylpiperazin-1-yl)propyl]-2-methyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one has a molecular weight of 333.48 g/mol, XLogP of 0.71, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2,2-dimethyl-3-(4-methylpiperazin-1-yl)propyl]-2-methyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 136858860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).