4-[4-(aminomethyl)-N-methylanilino]-5-methoxy-1H-pyrimidin-6-one

C13H16N4O2 — CID 136972798

IUPAC4-[4-(aminomethyl)-N-methylanilino]-5-methoxy-1H-pyrimidin-6-one
SMILESCOc1c(N(C)c2ccc(CN)cc2)nc[nH]c1=O
InChIInChI=1S/C13H16N4O2/c1-17(10-5-3-9(7-14)4-6-10)12-11(19-2)13(18)16-8-15-12/h3-6,8H,7,14H2,1-2H3,(H,15,16,18)
InChIKeyKHSLYDFFXIIYCH-UHFFFAOYSA-N
MW260.30 g/mol
LogP1.01
Rot. Bonds4

About 4-[4-(aminomethyl)-N-methylanilino]-5-methoxy-1H-pyrimidin-6-one

4-[4-(aminomethyl)-N-methylanilino]-5-methoxy-1H-pyrimidin-6-one (PubChem CID 136972798) has the molecular formula C13H16N4O2 and a molecular weight of 260.30 g/mol. Its IUPAC name is 4-[4-(aminomethyl)-N-methylanilino]-5-methoxy-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[4-(aminomethyl)-N-methylanilino]-5-methoxy-1H-pyrimidin-6-one
PubChem CID136972798
Molecular FormulaC13H16N4O2
Molecular Weight260.30 g/mol
Exact Mass260.13
IUPAC Name4-[4-(aminomethyl)-N-methylanilino]-5-methoxy-1H-pyrimidin-6-one
SMILESCOc1c(N(C)c2ccc(CN)cc2)nc[nH]c1=O
InChIInChI=1S/C13H16N4O2/c1-17(10-5-3-9(7-14)4-6-10)12-11(19-2)13(18)16-8-15-12/h3-6,8H,7,14H2,1-2H3,(H,15,16,18)
InChIKeyKHSLYDFFXIIYCH-UHFFFAOYSA-N
XLogP1.01
TPSA84.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.30
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(aminomethyl)-N-methylanilino]-5-methoxy-1H-pyrimidin-6-one?
The IUPAC name of 4-[4-(aminomethyl)-N-methylanilino]-5-methoxy-1H-pyrimidin-6-one (CID 136972798) is 4-[4-(aminomethyl)-N-methylanilino]-5-methoxy-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[4-(aminomethyl)-N-methylanilino]-5-methoxy-1H-pyrimidin-6-one?
The canonical SMILES for 4-[4-(aminomethyl)-N-methylanilino]-5-methoxy-1H-pyrimidin-6-one is COc1c(N(C)c2ccc(CN)cc2)nc[nH]c1=O.
What is the InChIKey of 4-[4-(aminomethyl)-N-methylanilino]-5-methoxy-1H-pyrimidin-6-one?
The InChIKey is KHSLYDFFXIIYCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O2/c1-17(10-5-3-9(7-14)4-6-10)12-11(19-2)13(18)16-8-15-12/h3-6,8H,7,14H2,1-2H3,(H,15,16,18).
What are the key properties of 4-[4-(aminomethyl)-N-methylanilino]-5-methoxy-1H-pyrimidin-6-one?
4-[4-(aminomethyl)-N-methylanilino]-5-methoxy-1H-pyrimidin-6-one has a molecular weight of 260.30 g/mol, XLogP of 1.01, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(aminomethyl)-N-methylanilino]-5-methoxy-1H-pyrimidin-6-one is sourced from PubChem (CID 136972798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).