4-amino-2-[(3S)-3-(propanoylamino)pyrrolidin-1-yl]pyrimidine-5-carboxamide

C12H18N6O2 — CID 137349434

IUPAC4-amino-2-[(3S)-3-(propanoylamino)pyrrolidin-1-yl]pyrimidine-5-carboxamide
SMILESCCC(=O)N[C@H]1CCN(c2ncc(C(N)=O)c(N)n2)C1
InChIInChI=1S/C12H18N6O2/c1-2-9(19)16-7-3-4-18(6-7)12-15-5-8(11(14)20)10(13)17-12/h5,7H,2-4,6H2,1H3,(H2,14,20)(H,16,19)(H2,13,15,17)/t7-/m0/s1
InChIKeyRFNYKYSEMVFRHS-ZETCQYMHSA-N
MW278.32 g/mol
LogP-0.74
Rot. Bonds4

About 4-amino-2-[(3S)-3-(propanoylamino)pyrrolidin-1-yl]pyrimidine-5-carboxamide

4-amino-2-[(3S)-3-(propanoylamino)pyrrolidin-1-yl]pyrimidine-5-carboxamide (PubChem CID 137349434) has the molecular formula C12H18N6O2 and a molecular weight of 278.32 g/mol. Its IUPAC name is 4-amino-2-[(3S)-3-(propanoylamino)pyrrolidin-1-yl]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-amino-2-[(3S)-3-(propanoylamino)pyrrolidin-1-yl]pyrimidine-5-carboxamide
PubChem CID137349434
Molecular FormulaC12H18N6O2
Molecular Weight278.32 g/mol
Exact Mass278.15
IUPAC Name4-amino-2-[(3S)-3-(propanoylamino)pyrrolidin-1-yl]pyrimidine-5-carboxamide
SMILESCCC(=O)N[C@H]1CCN(c2ncc(C(N)=O)c(N)n2)C1
InChIInChI=1S/C12H18N6O2/c1-2-9(19)16-7-3-4-18(6-7)12-15-5-8(11(14)20)10(13)17-12/h5,7H,2-4,6H2,1H3,(H2,14,20)(H,16,19)(H2,13,15,17)/t7-/m0/s1
InChIKeyRFNYKYSEMVFRHS-ZETCQYMHSA-N
XLogP-0.74
TPSA127.23 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.32
LogP ≤ 5-0.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

4-Amino-2-(cyclopentylamino)pyrimidine-5-carboxamide
CID 70694174
4-amino-2-[(3S)-3-(prop-2-enoylamino)pyrrolidin-1-yl]pyrimidine-5-carboxamide
CID 118038061
4-amino-2-[(3R)-3-(prop-2-enoylamino)pyrrolidin-1-yl]pyrimidine-5-carboxamide
CID 118038785
4-(cyclohexylmethylamino)-N-(2-methylpropyl)-2-(3-pyrrolidin-1-ylpropylamino)pyrimidine-5-carboxamide
CID 45488202
4-(cyclohexylmethylamino)-N-(2-methylpropyl)-2-[2-(1-methylpyrrolidin-2-yl)ethylamino]pyrimidine-5-carboxamide
CID 45488300
4-(cyclohexylmethylamino)-2-[3-(2-methylpiperidin-1-yl)propylamino]-N-[3-(2-oxopyrrolidin-1-yl)propyl]pyrimidine-5-carboxamide
CID 45488304
4-(cyclopentylamino)-N-(2-methylpropyl)-2-(3-pyrrolidin-1-ylpropylamino)pyrimidine-5-carboxamide
CID 45488379
4-(cyclopentylamino)-2-[3-(2-methylpiperidin-1-yl)propylamino]-N-(2-methylpropyl)pyrimidine-5-carboxamide
CID 45488434
4-(cyclopentylamino)-N-(2-methylpropyl)-2-[2-(1-methylpyrrolidin-2-yl)ethylamino]pyrimidine-5-carboxamide
CID 45488506
2-(3-aminopropylamino)-4-(cyclopentylamino)-N-(2-methylpropyl)pyrimidine-5-carboxamide
CID 45488650
4-(cyclopentylamino)-2-(3-imidazol-1-ylpropylamino)-N-(2-methylpropyl)pyrimidine-5-carboxamide
CID 45489049
2-(3-imidazol-1-ylpropylamino)-N-(2-methylpropyl)-4-(2-methylpropylamino)pyrimidine-5-carboxamide
CID 45489169

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[(3S)-3-(propanoylamino)pyrrolidin-1-yl]pyrimidine-5-carboxamide?
The IUPAC name of 4-amino-2-[(3S)-3-(propanoylamino)pyrrolidin-1-yl]pyrimidine-5-carboxamide (CID 137349434) is 4-amino-2-[(3S)-3-(propanoylamino)pyrrolidin-1-yl]pyrimidine-5-carboxamide.
What is the SMILES notation for 4-amino-2-[(3S)-3-(propanoylamino)pyrrolidin-1-yl]pyrimidine-5-carboxamide?
The canonical SMILES for 4-amino-2-[(3S)-3-(propanoylamino)pyrrolidin-1-yl]pyrimidine-5-carboxamide is CCC(=O)N[C@H]1CCN(c2ncc(C(N)=O)c(N)n2)C1.
What is the InChIKey of 4-amino-2-[(3S)-3-(propanoylamino)pyrrolidin-1-yl]pyrimidine-5-carboxamide?
The InChIKey is RFNYKYSEMVFRHS-ZETCQYMHSA-N. The full InChI is InChI=1S/C12H18N6O2/c1-2-9(19)16-7-3-4-18(6-7)12-15-5-8(11(14)20)10(13)17-12/h5,7H,2-4,6H2,1H3,(H2,14,20)(H,16,19)(H2,13,15,17)/t7-/m0/s1.
What are the key properties of 4-amino-2-[(3S)-3-(propanoylamino)pyrrolidin-1-yl]pyrimidine-5-carboxamide?
4-amino-2-[(3S)-3-(propanoylamino)pyrrolidin-1-yl]pyrimidine-5-carboxamide has a molecular weight of 278.32 g/mol, XLogP of -0.74, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[(3S)-3-(propanoylamino)pyrrolidin-1-yl]pyrimidine-5-carboxamide is sourced from PubChem (CID 137349434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).