4-[(2-amino-1-phenylethyl)amino]-5-methoxy-1H-pyrimidin-6-one

C13H16N4O2 — CID 137008394

IUPAC4-[(2-amino-1-phenylethyl)amino]-5-methoxy-1H-pyrimidin-6-one
SMILESCOc1c(NC(CN)c2ccccc2)nc[nH]c1=O
InChIInChI=1S/C13H16N4O2/c1-19-11-12(15-8-16-13(11)18)17-10(7-14)9-5-3-2-4-6-9/h2-6,8,10H,7,14H2,1H3,(H2,15,16,17,18)
InChIKeyMOQFUKAHKSEZPZ-UHFFFAOYSA-N
MW260.30 g/mol
LogP0.89
Rot. Bonds5

About 4-[(2-amino-1-phenylethyl)amino]-5-methoxy-1H-pyrimidin-6-one

4-[(2-amino-1-phenylethyl)amino]-5-methoxy-1H-pyrimidin-6-one (PubChem CID 137008394) has the molecular formula C13H16N4O2 and a molecular weight of 260.30 g/mol. Its IUPAC name is 4-[(2-amino-1-phenylethyl)amino]-5-methoxy-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[(2-amino-1-phenylethyl)amino]-5-methoxy-1H-pyrimidin-6-one
PubChem CID137008394
Molecular FormulaC13H16N4O2
Molecular Weight260.30 g/mol
Exact Mass260.13
IUPAC Name4-[(2-amino-1-phenylethyl)amino]-5-methoxy-1H-pyrimidin-6-one
SMILESCOc1c(NC(CN)c2ccccc2)nc[nH]c1=O
InChIInChI=1S/C13H16N4O2/c1-19-11-12(15-8-16-13(11)18)17-10(7-14)9-5-3-2-4-6-9/h2-6,8,10H,7,14H2,1H3,(H2,15,16,17,18)
InChIKeyMOQFUKAHKSEZPZ-UHFFFAOYSA-N
XLogP0.89
TPSA93.03 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.30
LogP ≤ 50.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-amino-1-phenylethyl)amino]-5-methoxy-1H-pyrimidin-6-one?
The IUPAC name of 4-[(2-amino-1-phenylethyl)amino]-5-methoxy-1H-pyrimidin-6-one (CID 137008394) is 4-[(2-amino-1-phenylethyl)amino]-5-methoxy-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[(2-amino-1-phenylethyl)amino]-5-methoxy-1H-pyrimidin-6-one?
The canonical SMILES for 4-[(2-amino-1-phenylethyl)amino]-5-methoxy-1H-pyrimidin-6-one is COc1c(NC(CN)c2ccccc2)nc[nH]c1=O.
What is the InChIKey of 4-[(2-amino-1-phenylethyl)amino]-5-methoxy-1H-pyrimidin-6-one?
The InChIKey is MOQFUKAHKSEZPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O2/c1-19-11-12(15-8-16-13(11)18)17-10(7-14)9-5-3-2-4-6-9/h2-6,8,10H,7,14H2,1H3,(H2,15,16,17,18).
What are the key properties of 4-[(2-amino-1-phenylethyl)amino]-5-methoxy-1H-pyrimidin-6-one?
4-[(2-amino-1-phenylethyl)amino]-5-methoxy-1H-pyrimidin-6-one has a molecular weight of 260.30 g/mol, XLogP of 0.89, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-amino-1-phenylethyl)amino]-5-methoxy-1H-pyrimidin-6-one is sourced from PubChem (CID 137008394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).