4-[[(1R)-1-cyclopropyl-2-hydroxyethyl]amino]-2-[(4-fluoro-4-methylpentyl)amino]pyrimidine-5-carboxamide

C16H26FN5O2 — CID 155779816

IUPAC4-[[(1R)-1-cyclopropyl-2-hydroxyethyl]amino]-2-[(4-fluoro-4-methylpentyl)amino]pyrimidine-5-carboxamide
SMILESCC(C)(F)CCCNc1ncc(C(N)=O)c(N[C@@H](CO)C2CC2)n1
InChIInChI=1S/C16H26FN5O2/c1-16(2,17)6-3-7-19-15-20-8-11(13(18)24)14(22-15)21-12(9-23)10-4-5-10/h8,10,12,23H,3-7,9H2,1-2H3,(H2,18,24)(H2,19,20,21,22)/t12-/m0/s1
InChIKeyTWGUBFQVDHJOHE-LBPRGKRZSA-N
MW339.42 g/mol
LogP1.70
Rot. Bonds10

About 4-[[(1R)-1-cyclopropyl-2-hydroxyethyl]amino]-2-[(4-fluoro-4-methylpentyl)amino]pyrimidine-5-carboxamide

4-[[(1R)-1-cyclopropyl-2-hydroxyethyl]amino]-2-[(4-fluoro-4-methylpentyl)amino]pyrimidine-5-carboxamide (PubChem CID 155779816) has the molecular formula C16H26FN5O2 and a molecular weight of 339.42 g/mol. Its IUPAC name is 4-[[(1R)-1-cyclopropyl-2-hydroxyethyl]amino]-2-[(4-fluoro-4-methylpentyl)amino]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-[[(1R)-1-cyclopropyl-2-hydroxyethyl]amino]-2-[(4-fluoro-4-methylpentyl)amino]pyrimidine-5-carboxamide
PubChem CID155779816
Molecular FormulaC16H26FN5O2
Molecular Weight339.42 g/mol
Exact Mass339.21
IUPAC Name4-[[(1R)-1-cyclopropyl-2-hydroxyethyl]amino]-2-[(4-fluoro-4-methylpentyl)amino]pyrimidine-5-carboxamide
SMILESCC(C)(F)CCCNc1ncc(C(N)=O)c(N[C@@H](CO)C2CC2)n1
InChIInChI=1S/C16H26FN5O2/c1-16(2,17)6-3-7-19-15-20-8-11(13(18)24)14(22-15)21-12(9-23)10-4-5-10/h8,10,12,23H,3-7,9H2,1-2H3,(H2,18,24)(H2,19,20,21,22)/t12-/m0/s1
InChIKeyTWGUBFQVDHJOHE-LBPRGKRZSA-N
XLogP1.70
TPSA113.16 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.42
LogP ≤ 51.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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-[[(1R)-1-cyclopropyl-2-hydroxyethyl]amino]-2-[(4-fluoro-4-methylpentyl)amino]pyrimidine-5-carboxamide?
The IUPAC name of 4-[[(1R)-1-cyclopropyl-2-hydroxyethyl]amino]-2-[(4-fluoro-4-methylpentyl)amino]pyrimidine-5-carboxamide (CID 155779816) is 4-[[(1R)-1-cyclopropyl-2-hydroxyethyl]amino]-2-[(4-fluoro-4-methylpentyl)amino]pyrimidine-5-carboxamide.
What is the SMILES notation for 4-[[(1R)-1-cyclopropyl-2-hydroxyethyl]amino]-2-[(4-fluoro-4-methylpentyl)amino]pyrimidine-5-carboxamide?
The canonical SMILES for 4-[[(1R)-1-cyclopropyl-2-hydroxyethyl]amino]-2-[(4-fluoro-4-methylpentyl)amino]pyrimidine-5-carboxamide is CC(C)(F)CCCNc1ncc(C(N)=O)c(N[C@@H](CO)C2CC2)n1.
What is the InChIKey of 4-[[(1R)-1-cyclopropyl-2-hydroxyethyl]amino]-2-[(4-fluoro-4-methylpentyl)amino]pyrimidine-5-carboxamide?
The InChIKey is TWGUBFQVDHJOHE-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H26FN5O2/c1-16(2,17)6-3-7-19-15-20-8-11(13(18)24)14(22-15)21-12(9-23)10-4-5-10/h8,10,12,23H,3-7,9H2,1-2H3,(H2,18,24)(H2,19,20,21,22)/t12-/m0/s1.
What are the key properties of 4-[[(1R)-1-cyclopropyl-2-hydroxyethyl]amino]-2-[(4-fluoro-4-methylpentyl)amino]pyrimidine-5-carboxamide?
4-[[(1R)-1-cyclopropyl-2-hydroxyethyl]amino]-2-[(4-fluoro-4-methylpentyl)amino]pyrimidine-5-carboxamide has a molecular weight of 339.42 g/mol, XLogP of 1.70, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1R)-1-cyclopropyl-2-hydroxyethyl]amino]-2-[(4-fluoro-4-methylpentyl)amino]pyrimidine-5-carboxamide is sourced from PubChem (CID 155779816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).