[4-amino-2-(3-aminopropylamino)pyrimidin-5-yl]-(5-fluoro-2-methoxyphenyl)methanone

C15H18FN5O2 — CID 21070539

IUPAC[4-amino-2-(3-aminopropylamino)pyrimidin-5-yl]-(5-fluoro-2-methoxyphenyl)methanone
SMILESCOc1ccc(F)cc1C(=O)c1cnc(NCCCN)nc1N
InChIInChI=1S/C15H18FN5O2/c1-23-12-4-3-9(16)7-10(12)13(22)11-8-20-15(21-14(11)18)19-6-2-5-17/h3-4,7-8H,2,5-6,17H2,1H3,(H3,18,19,20,21)
InChIKeyUOOLAWCONQIFCU-UHFFFAOYSA-N
MW319.34 g/mol
LogP1.20
Rot. Bonds7

About [4-amino-2-(3-aminopropylamino)pyrimidin-5-yl]-(5-fluoro-2-methoxyphenyl)methanone

[4-amino-2-(3-aminopropylamino)pyrimidin-5-yl]-(5-fluoro-2-methoxyphenyl)methanone (PubChem CID 21070539) has the molecular formula C15H18FN5O2 and a molecular weight of 319.34 g/mol. Its IUPAC name is [4-amino-2-(3-aminopropylamino)pyrimidin-5-yl]-(5-fluoro-2-methoxyphenyl)methanone.

Molecular Properties

Compound Name[4-amino-2-(3-aminopropylamino)pyrimidin-5-yl]-(5-fluoro-2-methoxyphenyl)methanone
PubChem CID21070539
Molecular FormulaC15H18FN5O2
Molecular Weight319.34 g/mol
Exact Mass319.14
IUPAC Name[4-amino-2-(3-aminopropylamino)pyrimidin-5-yl]-(5-fluoro-2-methoxyphenyl)methanone
SMILESCOc1ccc(F)cc1C(=O)c1cnc(NCCCN)nc1N
InChIInChI=1S/C15H18FN5O2/c1-23-12-4-3-9(16)7-10(12)13(22)11-8-20-15(21-14(11)18)19-6-2-5-17/h3-4,7-8H,2,5-6,17H2,1H3,(H3,18,19,20,21)
InChIKeyUOOLAWCONQIFCU-UHFFFAOYSA-N
XLogP1.20
TPSA116.15 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.34
LogP ≤ 51.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-amino-2-(3-aminopropylamino)pyrimidin-5-yl]-(5-fluoro-2-methoxyphenyl)methanone?
The IUPAC name of [4-amino-2-(3-aminopropylamino)pyrimidin-5-yl]-(5-fluoro-2-methoxyphenyl)methanone (CID 21070539) is [4-amino-2-(3-aminopropylamino)pyrimidin-5-yl]-(5-fluoro-2-methoxyphenyl)methanone.
What is the SMILES notation for [4-amino-2-(3-aminopropylamino)pyrimidin-5-yl]-(5-fluoro-2-methoxyphenyl)methanone?
The canonical SMILES for [4-amino-2-(3-aminopropylamino)pyrimidin-5-yl]-(5-fluoro-2-methoxyphenyl)methanone is COc1ccc(F)cc1C(=O)c1cnc(NCCCN)nc1N.
What is the InChIKey of [4-amino-2-(3-aminopropylamino)pyrimidin-5-yl]-(5-fluoro-2-methoxyphenyl)methanone?
The InChIKey is UOOLAWCONQIFCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18FN5O2/c1-23-12-4-3-9(16)7-10(12)13(22)11-8-20-15(21-14(11)18)19-6-2-5-17/h3-4,7-8H,2,5-6,17H2,1H3,(H3,18,19,20,21).
What are the key properties of [4-amino-2-(3-aminopropylamino)pyrimidin-5-yl]-(5-fluoro-2-methoxyphenyl)methanone?
[4-amino-2-(3-aminopropylamino)pyrimidin-5-yl]-(5-fluoro-2-methoxyphenyl)methanone has a molecular weight of 319.34 g/mol, XLogP of 1.20, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-amino-2-(3-aminopropylamino)pyrimidin-5-yl]-(5-fluoro-2-methoxyphenyl)methanone is sourced from PubChem (CID 21070539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).