N-[1-[6-butyl-2-(4-methylanilino)pyrimidin-4-yl]pyrrolidin-3-yl]acetamide

C21H29N5O — CID 44526643

IUPACN-[1-[6-butyl-2-(4-methylanilino)pyrimidin-4-yl]pyrrolidin-3-yl]acetamide
SMILESCCCCc1cc(N2CCC(NC(C)=O)C2)nc(Nc2ccc(C)cc2)n1
InChIInChI=1S/C21H29N5O/c1-4-5-6-18-13-20(26-12-11-19(14-26)22-16(3)27)25-21(24-18)23-17-9-7-15(2)8-10-17/h7-10,13,19H,4-6,11-12,14H2,1-3H3,(H,22,27)(H,23,24,25)
InChIKeyVAKUBOYSQMKJEN-UHFFFAOYSA-N
MW367.50 g/mol
LogP3.59
Rot. Bonds7

About N-[1-[6-butyl-2-(4-methylanilino)pyrimidin-4-yl]pyrrolidin-3-yl]acetamide

N-[1-[6-butyl-2-(4-methylanilino)pyrimidin-4-yl]pyrrolidin-3-yl]acetamide (PubChem CID 44526643) has the molecular formula C21H29N5O and a molecular weight of 367.50 g/mol. Its IUPAC name is N-[1-[6-butyl-2-(4-methylanilino)pyrimidin-4-yl]pyrrolidin-3-yl]acetamide.

Molecular Properties

Compound NameN-[1-[6-butyl-2-(4-methylanilino)pyrimidin-4-yl]pyrrolidin-3-yl]acetamide
PubChem CID44526643
Molecular FormulaC21H29N5O
Molecular Weight367.50 g/mol
Exact Mass367.24
IUPAC NameN-[1-[6-butyl-2-(4-methylanilino)pyrimidin-4-yl]pyrrolidin-3-yl]acetamide
SMILESCCCCc1cc(N2CCC(NC(C)=O)C2)nc(Nc2ccc(C)cc2)n1
InChIInChI=1S/C21H29N5O/c1-4-5-6-18-13-20(26-12-11-19(14-26)22-16(3)27)25-21(24-18)23-17-9-7-15(2)8-10-17/h7-10,13,19H,4-6,11-12,14H2,1-3H3,(H,22,27)(H,23,24,25)
InChIKeyVAKUBOYSQMKJEN-UHFFFAOYSA-N
XLogP3.59
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.50
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-[6-butyl-2-(4-methylanilino)pyrimidin-4-yl]pyrrolidin-3-yl]acetamide?
The IUPAC name of N-[1-[6-butyl-2-(4-methylanilino)pyrimidin-4-yl]pyrrolidin-3-yl]acetamide (CID 44526643) is N-[1-[6-butyl-2-(4-methylanilino)pyrimidin-4-yl]pyrrolidin-3-yl]acetamide.
What is the SMILES notation for N-[1-[6-butyl-2-(4-methylanilino)pyrimidin-4-yl]pyrrolidin-3-yl]acetamide?
The canonical SMILES for N-[1-[6-butyl-2-(4-methylanilino)pyrimidin-4-yl]pyrrolidin-3-yl]acetamide is CCCCc1cc(N2CCC(NC(C)=O)C2)nc(Nc2ccc(C)cc2)n1.
What is the InChIKey of N-[1-[6-butyl-2-(4-methylanilino)pyrimidin-4-yl]pyrrolidin-3-yl]acetamide?
The InChIKey is VAKUBOYSQMKJEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O/c1-4-5-6-18-13-20(26-12-11-19(14-26)22-16(3)27)25-21(24-18)23-17-9-7-15(2)8-10-17/h7-10,13,19H,4-6,11-12,14H2,1-3H3,(H,22,27)(H,23,24,25).
What are the key properties of N-[1-[6-butyl-2-(4-methylanilino)pyrimidin-4-yl]pyrrolidin-3-yl]acetamide?
N-[1-[6-butyl-2-(4-methylanilino)pyrimidin-4-yl]pyrrolidin-3-yl]acetamide has a molecular weight of 367.50 g/mol, XLogP of 3.59, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[6-butyl-2-(4-methylanilino)pyrimidin-4-yl]pyrrolidin-3-yl]acetamide is sourced from PubChem (CID 44526643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).