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

C12H16N6O2 — CID 118038061

IUPAC4-amino-2-[(3S)-3-(prop-2-enoylamino)pyrrolidin-1-yl]pyrimidine-5-carboxamide
SMILESC=CC(=O)N[C@H]1CCN(c2ncc(C(N)=O)c(N)n2)C1
InChIInChI=1S/C12H16N6O2/c1-2-9(19)16-7-3-4-18(6-7)12-15-5-8(11(14)20)10(13)17-12/h2,5,7H,1,3-4,6H2,(H2,14,20)(H,16,19)(H2,13,15,17)/t7-/m0/s1
InChIKeyXVHORVZLLWNYMP-ZETCQYMHSA-N
MW276.30 g/mol
LogP-0.96
Rot. Bonds4

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

4-amino-2-[(3S)-3-(prop-2-enoylamino)pyrrolidin-1-yl]pyrimidine-5-carboxamide (PubChem CID 118038061) has the molecular formula C12H16N6O2 and a molecular weight of 276.30 g/mol. Its IUPAC name is 4-amino-2-[(3S)-3-(prop-2-enoylamino)pyrrolidin-1-yl]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-amino-2-[(3S)-3-(prop-2-enoylamino)pyrrolidin-1-yl]pyrimidine-5-carboxamide
PubChem CID118038061
Molecular FormulaC12H16N6O2
Molecular Weight276.30 g/mol
Exact Mass276.13
IUPAC Name4-amino-2-[(3S)-3-(prop-2-enoylamino)pyrrolidin-1-yl]pyrimidine-5-carboxamide
SMILESC=CC(=O)N[C@H]1CCN(c2ncc(C(N)=O)c(N)n2)C1
InChIInChI=1S/C12H16N6O2/c1-2-9(19)16-7-3-4-18(6-7)12-15-5-8(11(14)20)10(13)17-12/h2,5,7H,1,3-4,6H2,(H2,14,20)(H,16,19)(H2,13,15,17)/t7-/m0/s1
InChIKeyXVHORVZLLWNYMP-ZETCQYMHSA-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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Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[(3S)-3-(prop-2-enoylamino)pyrrolidin-1-yl]pyrimidine-5-carboxamide?
The IUPAC name of 4-amino-2-[(3S)-3-(prop-2-enoylamino)pyrrolidin-1-yl]pyrimidine-5-carboxamide (CID 118038061) is 4-amino-2-[(3S)-3-(prop-2-enoylamino)pyrrolidin-1-yl]pyrimidine-5-carboxamide.
What is the SMILES notation for 4-amino-2-[(3S)-3-(prop-2-enoylamino)pyrrolidin-1-yl]pyrimidine-5-carboxamide?
The canonical SMILES for 4-amino-2-[(3S)-3-(prop-2-enoylamino)pyrrolidin-1-yl]pyrimidine-5-carboxamide is C=CC(=O)N[C@H]1CCN(c2ncc(C(N)=O)c(N)n2)C1.
What is the InChIKey of 4-amino-2-[(3S)-3-(prop-2-enoylamino)pyrrolidin-1-yl]pyrimidine-5-carboxamide?
The InChIKey is XVHORVZLLWNYMP-ZETCQYMHSA-N. The full InChI is InChI=1S/C12H16N6O2/c1-2-9(19)16-7-3-4-18(6-7)12-15-5-8(11(14)20)10(13)17-12/h2,5,7H,1,3-4,6H2,(H2,14,20)(H,16,19)(H2,13,15,17)/t7-/m0/s1.
What are the key properties of 4-amino-2-[(3S)-3-(prop-2-enoylamino)pyrrolidin-1-yl]pyrimidine-5-carboxamide?
4-amino-2-[(3S)-3-(prop-2-enoylamino)pyrrolidin-1-yl]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-[(3S)-3-(prop-2-enoylamino)pyrrolidin-1-yl]pyrimidine-5-carboxamide is sourced from PubChem (CID 118038061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).