N-(pyridin-4-ylmethyl)-2-(4-pyrrolidin-1-ylanilino)pyrimidine-5-carboxamide

C21H22N6O — CID 109259201

IUPACN-(pyridin-4-ylmethyl)-2-(4-pyrrolidin-1-ylanilino)pyrimidine-5-carboxamide
SMILESO=C(NCc1ccncc1)c1cnc(Nc2ccc(N3CCCC3)cc2)nc1
InChIInChI=1S/C21H22N6O/c28-20(23-13-16-7-9-22-10-8-16)17-14-24-21(25-15-17)26-18-3-5-19(6-4-18)27-11-1-2-12-27/h3-10,14-15H,1-2,11-13H2,(H,23,28)(H,24,25,26)
InChIKeyRLGKKRFWFWFYLQ-UHFFFAOYSA-N
MW374.45 g/mol
LogP3.15
Rot. Bonds6

About N-(pyridin-4-ylmethyl)-2-(4-pyrrolidin-1-ylanilino)pyrimidine-5-carboxamide

N-(pyridin-4-ylmethyl)-2-(4-pyrrolidin-1-ylanilino)pyrimidine-5-carboxamide (PubChem CID 109259201) has the molecular formula C21H22N6O and a molecular weight of 374.45 g/mol. Its IUPAC name is N-(pyridin-4-ylmethyl)-2-(4-pyrrolidin-1-ylanilino)pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-(pyridin-4-ylmethyl)-2-(4-pyrrolidin-1-ylanilino)pyrimidine-5-carboxamide
PubChem CID109259201
Molecular FormulaC21H22N6O
Molecular Weight374.45 g/mol
Exact Mass374.19
IUPAC NameN-(pyridin-4-ylmethyl)-2-(4-pyrrolidin-1-ylanilino)pyrimidine-5-carboxamide
SMILESO=C(NCc1ccncc1)c1cnc(Nc2ccc(N3CCCC3)cc2)nc1
InChIInChI=1S/C21H22N6O/c28-20(23-13-16-7-9-22-10-8-16)17-14-24-21(25-15-17)26-18-3-5-19(6-4-18)27-11-1-2-12-27/h3-10,14-15H,1-2,11-13H2,(H,23,28)(H,24,25,26)
InChIKeyRLGKKRFWFWFYLQ-UHFFFAOYSA-N
XLogP3.15
TPSA83.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.45
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

2-(4-piperidin-1-ylanilino)-N-(pyridin-3-ylmethyl)pyrimidine-5-carboxamide
CID 109258918
2-(4-bromoanilino)-N-(pyridin-4-ylmethyl)pyrimidine-5-carboxamide
CID 109259175
N-(pyridin-4-ylmethyl)-2-pyrrolidin-1-ylpyrimidine-5-carboxamide
CID 109249408
N-(pyridin-4-ylmethyl)-5-(4-pyrrolidin-1-ylanilino)pyrazine-2-carboxamide
CID 109283603
N-[(2-fluorophenyl)methyl]-2-(4-pyrrolidin-1-ylanilino)pyrimidine-5-carboxamide
CID 109256979
N-(pyridin-4-ylmethyl)-2-[4-(trifluoromethyl)anilino]pyrimidine-5-carboxamide
CID 109259190
N-(pyridin-4-ylmethyl)-4-(pyrimidin-2-ylamino)benzamide
CID 71701880
2-(3,5-dimethylanilino)-N-(pyridin-4-ylmethyl)pyrimidine-5-carboxamide
CID 109259148
2-(4-piperidin-1-ylphenyl)-N-(pyridin-4-ylmethyl)acetamide
CID 110648315
N,N-diethyl-2-(4-piperidin-1-ylanilino)pyrimidine-5-carboxamide
CID 109262419
[2-(4-piperidin-1-ylanilino)pyrimidin-5-yl]-pyrrolidin-1-ylmethanone
CID 109249351
2-(4-chloroanilino)-N-[(4-chlorophenyl)methyl]pyrimidine-5-carboxamide
CID 109257635

Frequently Asked Questions

What is the IUPAC name of N-(pyridin-4-ylmethyl)-2-(4-pyrrolidin-1-ylanilino)pyrimidine-5-carboxamide?
The IUPAC name of N-(pyridin-4-ylmethyl)-2-(4-pyrrolidin-1-ylanilino)pyrimidine-5-carboxamide (CID 109259201) is N-(pyridin-4-ylmethyl)-2-(4-pyrrolidin-1-ylanilino)pyrimidine-5-carboxamide.
What is the SMILES notation for N-(pyridin-4-ylmethyl)-2-(4-pyrrolidin-1-ylanilino)pyrimidine-5-carboxamide?
The canonical SMILES for N-(pyridin-4-ylmethyl)-2-(4-pyrrolidin-1-ylanilino)pyrimidine-5-carboxamide is O=C(NCc1ccncc1)c1cnc(Nc2ccc(N3CCCC3)cc2)nc1.
What is the InChIKey of N-(pyridin-4-ylmethyl)-2-(4-pyrrolidin-1-ylanilino)pyrimidine-5-carboxamide?
The InChIKey is RLGKKRFWFWFYLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O/c28-20(23-13-16-7-9-22-10-8-16)17-14-24-21(25-15-17)26-18-3-5-19(6-4-18)27-11-1-2-12-27/h3-10,14-15H,1-2,11-13H2,(H,23,28)(H,24,25,26).
What are the key properties of N-(pyridin-4-ylmethyl)-2-(4-pyrrolidin-1-ylanilino)pyrimidine-5-carboxamide?
N-(pyridin-4-ylmethyl)-2-(4-pyrrolidin-1-ylanilino)pyrimidine-5-carboxamide has a molecular weight of 374.45 g/mol, XLogP of 3.15, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(pyridin-4-ylmethyl)-2-(4-pyrrolidin-1-ylanilino)pyrimidine-5-carboxamide is sourced from PubChem (CID 109259201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).