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

C17H22N6O — CID 56659304

IUPAC4-(3-methylanilino)-2-[[(2S)-pyrrolidin-2-yl]methylamino]pyrimidine-5-carboxamide
SMILESCc1cccc(Nc2nc(NC[C@@H]3CCCN3)ncc2C(N)=O)c1
InChIInChI=1S/C17H22N6O/c1-11-4-2-5-12(8-11)22-16-14(15(18)24)10-21-17(23-16)20-9-13-6-3-7-19-13/h2,4-5,8,10,13,19H,3,6-7,9H2,1H3,(H2,18,24)(H2,20,21,22,23)/t13-/m0/s1
InChIKeyBWYGQPPOOUSMRI-ZDUSSCGKSA-N
MW326.40 g/mol
LogP1.79
Rot. Bonds6

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

4-(3-methylanilino)-2-[[(2S)-pyrrolidin-2-yl]methylamino]pyrimidine-5-carboxamide (PubChem CID 56659304) has the molecular formula C17H22N6O and a molecular weight of 326.40 g/mol. Its IUPAC name is 4-(3-methylanilino)-2-[[(2S)-pyrrolidin-2-yl]methylamino]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-(3-methylanilino)-2-[[(2S)-pyrrolidin-2-yl]methylamino]pyrimidine-5-carboxamide
PubChem CID56659304
Molecular FormulaC17H22N6O
Molecular Weight326.40 g/mol
Exact Mass326.19
IUPAC Name4-(3-methylanilino)-2-[[(2S)-pyrrolidin-2-yl]methylamino]pyrimidine-5-carboxamide
SMILESCc1cccc(Nc2nc(NC[C@@H]3CCCN3)ncc2C(N)=O)c1
InChIInChI=1S/C17H22N6O/c1-11-4-2-5-12(8-11)22-16-14(15(18)24)10-21-17(23-16)20-9-13-6-3-7-19-13/h2,4-5,8,10,13,19H,3,6-7,9H2,1H3,(H2,18,24)(H2,20,21,22,23)/t13-/m0/s1
InChIKeyBWYGQPPOOUSMRI-ZDUSSCGKSA-N
XLogP1.79
TPSA104.96 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 51.79
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-[[(2S)-pyrrolidin-2-yl]methylamino]pyrimidine-5-carboxamide?
The IUPAC name of 4-(3-methylanilino)-2-[[(2S)-pyrrolidin-2-yl]methylamino]pyrimidine-5-carboxamide (CID 56659304) is 4-(3-methylanilino)-2-[[(2S)-pyrrolidin-2-yl]methylamino]pyrimidine-5-carboxamide.
What is the SMILES notation for 4-(3-methylanilino)-2-[[(2S)-pyrrolidin-2-yl]methylamino]pyrimidine-5-carboxamide?
The canonical SMILES for 4-(3-methylanilino)-2-[[(2S)-pyrrolidin-2-yl]methylamino]pyrimidine-5-carboxamide is Cc1cccc(Nc2nc(NC[C@@H]3CCCN3)ncc2C(N)=O)c1.
What is the InChIKey of 4-(3-methylanilino)-2-[[(2S)-pyrrolidin-2-yl]methylamino]pyrimidine-5-carboxamide?
The InChIKey is BWYGQPPOOUSMRI-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H22N6O/c1-11-4-2-5-12(8-11)22-16-14(15(18)24)10-21-17(23-16)20-9-13-6-3-7-19-13/h2,4-5,8,10,13,19H,3,6-7,9H2,1H3,(H2,18,24)(H2,20,21,22,23)/t13-/m0/s1.
What are the key properties of 4-(3-methylanilino)-2-[[(2S)-pyrrolidin-2-yl]methylamino]pyrimidine-5-carboxamide?
4-(3-methylanilino)-2-[[(2S)-pyrrolidin-2-yl]methylamino]pyrimidine-5-carboxamide has a molecular weight of 326.40 g/mol, XLogP of 1.79, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methylanilino)-2-[[(2S)-pyrrolidin-2-yl]methylamino]pyrimidine-5-carboxamide is sourced from PubChem (CID 56659304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).