4-amino-2-[prop-2-enoyl(pyrrolidin-3-yl)amino]pyrimidine-5-carboxamide

C12H16N6O2 — CID 118038305

IUPAC4-amino-2-[prop-2-enoyl(pyrrolidin-3-yl)amino]pyrimidine-5-carboxamide
SMILESC=CC(=O)N(c1ncc(C(N)=O)c(N)n1)C1CCNC1
InChIInChI=1S/C12H16N6O2/c1-2-9(19)18(7-3-4-15-5-7)12-16-6-8(11(14)20)10(13)17-12/h2,6-7,15H,1,3-5H2,(H2,14,20)(H2,13,16,17)
InChIKeyOJKJXNROEIRKGF-UHFFFAOYSA-N
MW276.30 g/mol
LogP-0.96
Rot. Bonds4

About 4-amino-2-[prop-2-enoyl(pyrrolidin-3-yl)amino]pyrimidine-5-carboxamide

4-amino-2-[prop-2-enoyl(pyrrolidin-3-yl)amino]pyrimidine-5-carboxamide (PubChem CID 118038305) has the molecular formula C12H16N6O2 and a molecular weight of 276.30 g/mol. Its IUPAC name is 4-amino-2-[prop-2-enoyl(pyrrolidin-3-yl)amino]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-amino-2-[prop-2-enoyl(pyrrolidin-3-yl)amino]pyrimidine-5-carboxamide
PubChem CID118038305
Molecular FormulaC12H16N6O2
Molecular Weight276.30 g/mol
Exact Mass276.13
IUPAC Name4-amino-2-[prop-2-enoyl(pyrrolidin-3-yl)amino]pyrimidine-5-carboxamide
SMILESC=CC(=O)N(c1ncc(C(N)=O)c(N)n1)C1CCNC1
InChIInChI=1S/C12H16N6O2/c1-2-9(19)18(7-3-4-15-5-7)12-16-6-8(11(14)20)10(13)17-12/h2,6-7,15H,1,3-5H2,(H2,14,20)(H2,13,16,17)
InChIKeyOJKJXNROEIRKGF-UHFFFAOYSA-N
XLogP-0.96
TPSA127.23 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.30
LogP ≤ 5-0.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-(4-phenoxyphenoxy)-5-[piperidin-4-yl(prop-2-enoyl)amino]pyridine-3-carboxamide
CID 118037796
N-[4-amino-5-(4-chlorobenzoyl)pyrimidin-2-yl]-N-piperidin-4-ylmethanesulfonamide
CID 21070449
N-[4-amino-5-(5-fluoro-2-methoxybenzoyl)pyrimidin-2-yl]-N-[(3R)-pyrrolidin-3-yl]ethanesulfonamide
CID 69012332
5-cyclopropyl-2-N-methyl-2-N-piperidin-4-ylpyrimidine-2,4-diamine
CID 54437952
N,2-dimethyl-4-propan-2-yl-N-[(3S)-pyrrolidin-3-yl]pyrimidine-5-carboxamide
CID 124613889
2-methyl-4-[methyl(pyrrolidin-3-yl)amino]benzamide
CID 81279435
3-[propyl(pyrrolidin-3-yl)amino]pyrazine-2-carboxamide
CID 63304442
4-amino-2-(2-cyclopentylethyl)pyrimidine-5-carboxamide
CID 70687942
ethyl 4-amino-2-(dimethylamino)pyrimidine-5-carboxylate
CID 71220661
N-methyl-N-piperidin-3-ylprop-2-enamide
CID 63643523
N-methyl-N-[(3S)-piperidin-3-yl]prop-2-enamide
CID 178118916
N-[2-[[2-[acetyl(piperidin-3-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 90333769

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[prop-2-enoyl(pyrrolidin-3-yl)amino]pyrimidine-5-carboxamide?
The IUPAC name of 4-amino-2-[prop-2-enoyl(pyrrolidin-3-yl)amino]pyrimidine-5-carboxamide (CID 118038305) is 4-amino-2-[prop-2-enoyl(pyrrolidin-3-yl)amino]pyrimidine-5-carboxamide.
What is the SMILES notation for 4-amino-2-[prop-2-enoyl(pyrrolidin-3-yl)amino]pyrimidine-5-carboxamide?
The canonical SMILES for 4-amino-2-[prop-2-enoyl(pyrrolidin-3-yl)amino]pyrimidine-5-carboxamide is C=CC(=O)N(c1ncc(C(N)=O)c(N)n1)C1CCNC1.
What is the InChIKey of 4-amino-2-[prop-2-enoyl(pyrrolidin-3-yl)amino]pyrimidine-5-carboxamide?
The InChIKey is OJKJXNROEIRKGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N6O2/c1-2-9(19)18(7-3-4-15-5-7)12-16-6-8(11(14)20)10(13)17-12/h2,6-7,15H,1,3-5H2,(H2,14,20)(H2,13,16,17).
What are the key properties of 4-amino-2-[prop-2-enoyl(pyrrolidin-3-yl)amino]pyrimidine-5-carboxamide?
4-amino-2-[prop-2-enoyl(pyrrolidin-3-yl)amino]pyrimidine-5-carboxamide has a molecular weight of 276.30 g/mol, XLogP of -0.96, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[prop-2-enoyl(pyrrolidin-3-yl)amino]pyrimidine-5-carboxamide is sourced from PubChem (CID 118038305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).