2-[(1-aminocyclohexyl)methylamino]-4-(4-fluoro-3-propanoylanilino)-6-oxo-1H-pyrimidine-5-carboxamide

C21H27FN6O3 — CID 152971124

IUPAC2-[(1-aminocyclohexyl)methylamino]-4-(4-fluoro-3-propanoylanilino)-6-oxo-1H-pyrimidine-5-carboxamide
SMILESCCC(=O)c1cc(Nc2nc(NCC3(N)CCCCC3)[nH]c(=O)c2C(N)=O)ccc1F
InChIInChI=1S/C21H27FN6O3/c1-2-15(29)13-10-12(6-7-14(13)22)26-18-16(17(23)30)19(31)28-20(27-18)25-11-21(24)8-4-3-5-9-21/h6-7,10H,2-5,8-9,11,24H2,1H3,(H2,23,30)(H3,25,26,27,28,31)
InChIKeyUSMVFZDQAHQDSU-UHFFFAOYSA-N
MW430.48 g/mol
LogP2.42
Rot. Bonds8

About 2-[(1-aminocyclohexyl)methylamino]-4-(4-fluoro-3-propanoylanilino)-6-oxo-1H-pyrimidine-5-carboxamide

2-[(1-aminocyclohexyl)methylamino]-4-(4-fluoro-3-propanoylanilino)-6-oxo-1H-pyrimidine-5-carboxamide (PubChem CID 152971124) has the molecular formula C21H27FN6O3 and a molecular weight of 430.48 g/mol. Its IUPAC name is 2-[(1-aminocyclohexyl)methylamino]-4-(4-fluoro-3-propanoylanilino)-6-oxo-1H-pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[(1-aminocyclohexyl)methylamino]-4-(4-fluoro-3-propanoylanilino)-6-oxo-1H-pyrimidine-5-carboxamide
PubChem CID152971124
Molecular FormulaC21H27FN6O3
Molecular Weight430.48 g/mol
Exact Mass430.21
IUPAC Name2-[(1-aminocyclohexyl)methylamino]-4-(4-fluoro-3-propanoylanilino)-6-oxo-1H-pyrimidine-5-carboxamide
SMILESCCC(=O)c1cc(Nc2nc(NCC3(N)CCCCC3)[nH]c(=O)c2C(N)=O)ccc1F
InChIInChI=1S/C21H27FN6O3/c1-2-15(29)13-10-12(6-7-14(13)22)26-18-16(17(23)30)19(31)28-20(27-18)25-11-21(24)8-4-3-5-9-21/h6-7,10H,2-5,8-9,11,24H2,1H3,(H2,23,30)(H3,25,26,27,28,31)
InChIKeyUSMVFZDQAHQDSU-UHFFFAOYSA-N
XLogP2.42
TPSA155.99 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.48
LogP ≤ 52.42
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(1-aminocyclohexyl)methylamino]-4-(4-fluoro-3-propanoylanilino)-6-oxo-1H-pyrimidine-5-carboxamide?
The IUPAC name of 2-[(1-aminocyclohexyl)methylamino]-4-(4-fluoro-3-propanoylanilino)-6-oxo-1H-pyrimidine-5-carboxamide (CID 152971124) is 2-[(1-aminocyclohexyl)methylamino]-4-(4-fluoro-3-propanoylanilino)-6-oxo-1H-pyrimidine-5-carboxamide.
What is the SMILES notation for 2-[(1-aminocyclohexyl)methylamino]-4-(4-fluoro-3-propanoylanilino)-6-oxo-1H-pyrimidine-5-carboxamide?
The canonical SMILES for 2-[(1-aminocyclohexyl)methylamino]-4-(4-fluoro-3-propanoylanilino)-6-oxo-1H-pyrimidine-5-carboxamide is CCC(=O)c1cc(Nc2nc(NCC3(N)CCCCC3)[nH]c(=O)c2C(N)=O)ccc1F.
What is the InChIKey of 2-[(1-aminocyclohexyl)methylamino]-4-(4-fluoro-3-propanoylanilino)-6-oxo-1H-pyrimidine-5-carboxamide?
The InChIKey is USMVFZDQAHQDSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN6O3/c1-2-15(29)13-10-12(6-7-14(13)22)26-18-16(17(23)30)19(31)28-20(27-18)25-11-21(24)8-4-3-5-9-21/h6-7,10H,2-5,8-9,11,24H2,1H3,(H2,23,30)(H3,25,26,27,28,31).
What are the key properties of 2-[(1-aminocyclohexyl)methylamino]-4-(4-fluoro-3-propanoylanilino)-6-oxo-1H-pyrimidine-5-carboxamide?
2-[(1-aminocyclohexyl)methylamino]-4-(4-fluoro-3-propanoylanilino)-6-oxo-1H-pyrimidine-5-carboxamide has a molecular weight of 430.48 g/mol, XLogP of 2.42, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-aminocyclohexyl)methylamino]-4-(4-fluoro-3-propanoylanilino)-6-oxo-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 152971124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).