2-amino-3-[4-(4-amino-2-oxopyrimidin-1-yl)phenyl]-N-(azetidin-3-yl)propanamide

C16H20N6O2 — CID 154652495

IUPAC2-amino-3-[4-(4-amino-2-oxopyrimidin-1-yl)phenyl]-N-(azetidin-3-yl)propanamide
SMILESNc1ccn(-c2ccc(CC(N)C(=O)NC3CNC3)cc2)c(=O)n1
InChIInChI=1S/C16H20N6O2/c17-13(15(23)20-11-8-19-9-11)7-10-1-3-12(4-2-10)22-6-5-14(18)21-16(22)24/h1-6,11,13,19H,7-9,17H2,(H,20,23)(H2,18,21,24)
InChIKeyHHMZRIKMFRMTQT-UHFFFAOYSA-N
MW328.38 g/mol
LogP-1.23
Rot. Bonds5

About 2-amino-3-[4-(4-amino-2-oxopyrimidin-1-yl)phenyl]-N-(azetidin-3-yl)propanamide

2-amino-3-[4-(4-amino-2-oxopyrimidin-1-yl)phenyl]-N-(azetidin-3-yl)propanamide (PubChem CID 154652495) has the molecular formula C16H20N6O2 and a molecular weight of 328.38 g/mol. Its IUPAC name is 2-amino-3-[4-(4-amino-2-oxopyrimidin-1-yl)phenyl]-N-(azetidin-3-yl)propanamide.

Molecular Properties

Compound Name2-amino-3-[4-(4-amino-2-oxopyrimidin-1-yl)phenyl]-N-(azetidin-3-yl)propanamide
PubChem CID154652495
Molecular FormulaC16H20N6O2
Molecular Weight328.38 g/mol
Exact Mass328.16
IUPAC Name2-amino-3-[4-(4-amino-2-oxopyrimidin-1-yl)phenyl]-N-(azetidin-3-yl)propanamide
SMILESNc1ccn(-c2ccc(CC(N)C(=O)NC3CNC3)cc2)c(=O)n1
InChIInChI=1S/C16H20N6O2/c17-13(15(23)20-11-8-19-9-11)7-10-1-3-12(4-2-10)22-6-5-14(18)21-16(22)24/h1-6,11,13,19H,7-9,17H2,(H,20,23)(H2,18,21,24)
InChIKeyHHMZRIKMFRMTQT-UHFFFAOYSA-N
XLogP-1.23
TPSA128.06 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.38
LogP ≤ 5-1.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[4-(4-amino-2-oxopyrimidin-1-yl)phenyl]-N-(azetidin-3-yl)propanamide?
The IUPAC name of 2-amino-3-[4-(4-amino-2-oxopyrimidin-1-yl)phenyl]-N-(azetidin-3-yl)propanamide (CID 154652495) is 2-amino-3-[4-(4-amino-2-oxopyrimidin-1-yl)phenyl]-N-(azetidin-3-yl)propanamide.
What is the SMILES notation for 2-amino-3-[4-(4-amino-2-oxopyrimidin-1-yl)phenyl]-N-(azetidin-3-yl)propanamide?
The canonical SMILES for 2-amino-3-[4-(4-amino-2-oxopyrimidin-1-yl)phenyl]-N-(azetidin-3-yl)propanamide is Nc1ccn(-c2ccc(CC(N)C(=O)NC3CNC3)cc2)c(=O)n1.
What is the InChIKey of 2-amino-3-[4-(4-amino-2-oxopyrimidin-1-yl)phenyl]-N-(azetidin-3-yl)propanamide?
The InChIKey is HHMZRIKMFRMTQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N6O2/c17-13(15(23)20-11-8-19-9-11)7-10-1-3-12(4-2-10)22-6-5-14(18)21-16(22)24/h1-6,11,13,19H,7-9,17H2,(H,20,23)(H2,18,21,24).
What are the key properties of 2-amino-3-[4-(4-amino-2-oxopyrimidin-1-yl)phenyl]-N-(azetidin-3-yl)propanamide?
2-amino-3-[4-(4-amino-2-oxopyrimidin-1-yl)phenyl]-N-(azetidin-3-yl)propanamide has a molecular weight of 328.38 g/mol, XLogP of -1.23, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[4-(4-amino-2-oxopyrimidin-1-yl)phenyl]-N-(azetidin-3-yl)propanamide is sourced from PubChem (CID 154652495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).