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

C16H20N6O — CID 56666236

IUPAC4-(3-methylanilino)-2-[[(3S)-pyrrolidin-3-yl]amino]pyrimidine-5-carboxamide
SMILESCc1cccc(Nc2nc(N[C@H]3CCNC3)ncc2C(N)=O)c1
InChIInChI=1S/C16H20N6O/c1-10-3-2-4-11(7-10)20-15-13(14(17)23)9-19-16(22-15)21-12-5-6-18-8-12/h2-4,7,9,12,18H,5-6,8H2,1H3,(H2,17,23)(H2,19,20,21,22)/t12-/m0/s1
InChIKeyODRSUVBAJITCIK-LBPRGKRZSA-N
MW312.38 g/mol
LogP1.40
Rot. Bonds5

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

4-(3-methylanilino)-2-[[(3S)-pyrrolidin-3-yl]amino]pyrimidine-5-carboxamide (PubChem CID 56666236) has the molecular formula C16H20N6O and a molecular weight of 312.38 g/mol. Its IUPAC name is 4-(3-methylanilino)-2-[[(3S)-pyrrolidin-3-yl]amino]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-(3-methylanilino)-2-[[(3S)-pyrrolidin-3-yl]amino]pyrimidine-5-carboxamide
PubChem CID56666236
Molecular FormulaC16H20N6O
Molecular Weight312.38 g/mol
Exact Mass312.17
IUPAC Name4-(3-methylanilino)-2-[[(3S)-pyrrolidin-3-yl]amino]pyrimidine-5-carboxamide
SMILESCc1cccc(Nc2nc(N[C@H]3CCNC3)ncc2C(N)=O)c1
InChIInChI=1S/C16H20N6O/c1-10-3-2-4-11(7-10)20-15-13(14(17)23)9-19-16(22-15)21-12-5-6-18-8-12/h2-4,7,9,12,18H,5-6,8H2,1H3,(H2,17,23)(H2,19,20,21,22)/t12-/m0/s1
InChIKeyODRSUVBAJITCIK-LBPRGKRZSA-N
XLogP1.40
TPSA104.96 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.38
LogP ≤ 51.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(3-methylanilino)-2-[[(3S)-pyrrolidin-3-yl]amino]pyrimidine-5-carboxamide?
The IUPAC name of 4-(3-methylanilino)-2-[[(3S)-pyrrolidin-3-yl]amino]pyrimidine-5-carboxamide (CID 56666236) is 4-(3-methylanilino)-2-[[(3S)-pyrrolidin-3-yl]amino]pyrimidine-5-carboxamide.
What is the SMILES notation for 4-(3-methylanilino)-2-[[(3S)-pyrrolidin-3-yl]amino]pyrimidine-5-carboxamide?
The canonical SMILES for 4-(3-methylanilino)-2-[[(3S)-pyrrolidin-3-yl]amino]pyrimidine-5-carboxamide is Cc1cccc(Nc2nc(N[C@H]3CCNC3)ncc2C(N)=O)c1.
What is the InChIKey of 4-(3-methylanilino)-2-[[(3S)-pyrrolidin-3-yl]amino]pyrimidine-5-carboxamide?
The InChIKey is ODRSUVBAJITCIK-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H20N6O/c1-10-3-2-4-11(7-10)20-15-13(14(17)23)9-19-16(22-15)21-12-5-6-18-8-12/h2-4,7,9,12,18H,5-6,8H2,1H3,(H2,17,23)(H2,19,20,21,22)/t12-/m0/s1.
What are the key properties of 4-(3-methylanilino)-2-[[(3S)-pyrrolidin-3-yl]amino]pyrimidine-5-carboxamide?
4-(3-methylanilino)-2-[[(3S)-pyrrolidin-3-yl]amino]pyrimidine-5-carboxamide has a molecular weight of 312.38 g/mol, XLogP of 1.40, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methylanilino)-2-[[(3S)-pyrrolidin-3-yl]amino]pyrimidine-5-carboxamide is sourced from PubChem (CID 56666236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).