4-[(4-aminocyclohexyl)-methylamino]-5-methoxy-1H-pyrimidin-6-one

C12H20N4O2 — CID 136958265

IUPAC4-[(4-aminocyclohexyl)-methylamino]-5-methoxy-1H-pyrimidin-6-one
SMILESCOc1c(N(C)C2CCC(N)CC2)nc[nH]c1=O
InChIInChI=1S/C12H20N4O2/c1-16(9-5-3-8(13)4-6-9)11-10(18-2)12(17)15-7-14-11/h7-9H,3-6,13H2,1-2H3,(H,14,15,17)
InChIKeyJCBHPHDLXKWYDZ-UHFFFAOYSA-N
MW252.32 g/mol
LogP0.48
Rot. Bonds3

About 4-[(4-aminocyclohexyl)-methylamino]-5-methoxy-1H-pyrimidin-6-one

4-[(4-aminocyclohexyl)-methylamino]-5-methoxy-1H-pyrimidin-6-one (PubChem CID 136958265) has the molecular formula C12H20N4O2 and a molecular weight of 252.32 g/mol. Its IUPAC name is 4-[(4-aminocyclohexyl)-methylamino]-5-methoxy-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[(4-aminocyclohexyl)-methylamino]-5-methoxy-1H-pyrimidin-6-one
PubChem CID136958265
Molecular FormulaC12H20N4O2
Molecular Weight252.32 g/mol
Exact Mass252.16
IUPAC Name4-[(4-aminocyclohexyl)-methylamino]-5-methoxy-1H-pyrimidin-6-one
SMILESCOc1c(N(C)C2CCC(N)CC2)nc[nH]c1=O
InChIInChI=1S/C12H20N4O2/c1-16(9-5-3-8(13)4-6-9)11-10(18-2)12(17)15-7-14-11/h7-9H,3-6,13H2,1-2H3,(H,14,15,17)
InChIKeyJCBHPHDLXKWYDZ-UHFFFAOYSA-N
XLogP0.48
TPSA84.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.32
LogP ≤ 50.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-aminocyclohexyl)-methylamino]-5-methoxy-1H-pyrimidin-6-one?
The IUPAC name of 4-[(4-aminocyclohexyl)-methylamino]-5-methoxy-1H-pyrimidin-6-one (CID 136958265) is 4-[(4-aminocyclohexyl)-methylamino]-5-methoxy-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[(4-aminocyclohexyl)-methylamino]-5-methoxy-1H-pyrimidin-6-one?
The canonical SMILES for 4-[(4-aminocyclohexyl)-methylamino]-5-methoxy-1H-pyrimidin-6-one is COc1c(N(C)C2CCC(N)CC2)nc[nH]c1=O.
What is the InChIKey of 4-[(4-aminocyclohexyl)-methylamino]-5-methoxy-1H-pyrimidin-6-one?
The InChIKey is JCBHPHDLXKWYDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O2/c1-16(9-5-3-8(13)4-6-9)11-10(18-2)12(17)15-7-14-11/h7-9H,3-6,13H2,1-2H3,(H,14,15,17).
What are the key properties of 4-[(4-aminocyclohexyl)-methylamino]-5-methoxy-1H-pyrimidin-6-one?
4-[(4-aminocyclohexyl)-methylamino]-5-methoxy-1H-pyrimidin-6-one has a molecular weight of 252.32 g/mol, XLogP of 0.48, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-aminocyclohexyl)-methylamino]-5-methoxy-1H-pyrimidin-6-one is sourced from PubChem (CID 136958265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).