N-[4-(4-methylpiperazin-1-yl)phenyl]-6-(pentylamino)pyrimidine-4-carboxamide

C21H30N6O — CID 109354483

IUPACN-[4-(4-methylpiperazin-1-yl)phenyl]-6-(pentylamino)pyrimidine-4-carboxamide
SMILESCCCCCNc1cc(C(=O)Nc2ccc(N3CCN(C)CC3)cc2)ncn1
InChIInChI=1S/C21H30N6O/c1-3-4-5-10-22-20-15-19(23-16-24-20)21(28)25-17-6-8-18(9-7-17)27-13-11-26(2)12-14-27/h6-9,15-16H,3-5,10-14H2,1-2H3,(H,25,28)(H,22,23,24)
InChIKeyYZPWNVJYQVDTHM-UHFFFAOYSA-N
MW382.51 g/mol
LogP3.08
Rot. Bonds8

About N-[4-(4-methylpiperazin-1-yl)phenyl]-6-(pentylamino)pyrimidine-4-carboxamide

N-[4-(4-methylpiperazin-1-yl)phenyl]-6-(pentylamino)pyrimidine-4-carboxamide (PubChem CID 109354483) has the molecular formula C21H30N6O and a molecular weight of 382.51 g/mol. Its IUPAC name is N-[4-(4-methylpiperazin-1-yl)phenyl]-6-(pentylamino)pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[4-(4-methylpiperazin-1-yl)phenyl]-6-(pentylamino)pyrimidine-4-carboxamide
PubChem CID109354483
Molecular FormulaC21H30N6O
Molecular Weight382.51 g/mol
Exact Mass382.25
IUPAC NameN-[4-(4-methylpiperazin-1-yl)phenyl]-6-(pentylamino)pyrimidine-4-carboxamide
SMILESCCCCCNc1cc(C(=O)Nc2ccc(N3CCN(C)CC3)cc2)ncn1
InChIInChI=1S/C21H30N6O/c1-3-4-5-10-22-20-15-19(23-16-24-20)21(28)25-17-6-8-18(9-7-17)27-13-11-26(2)12-14-27/h6-9,15-16H,3-5,10-14H2,1-2H3,(H,25,28)(H,22,23,24)
InChIKeyYZPWNVJYQVDTHM-UHFFFAOYSA-N
XLogP3.08
TPSA73.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.51
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(4-methylpiperazin-1-yl)phenyl]-5-(pentylamino)pyridine-2-carboxamide
CID 109195891
6-(butylamino)-N-[4-(4-methylpiperazin-1-yl)phenyl]pyridazine-3-carboxamide
CID 109110732
6-(butylamino)-N-(4-tert-butylphenyl)pyrimidine-4-carboxamide
CID 109339917
6-(3-methoxypropylamino)-N-[4-(4-methylpiperidin-1-yl)phenyl]pyrimidine-4-carboxamide
CID 109343244
6-(4-methylpiperazin-1-yl)-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-4-carboxamide
CID 109345059
N-[4-(4-methylpiperazin-1-yl)phenyl]-6-piperidin-1-ylpyrimidine-4-carboxamide
CID 109341612
6-(azepan-1-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-4-carboxamide
CID 109355558
6-(pentylamino)-N-(4-phenoxyphenyl)pyrimidine-4-carboxamide
CID 109354484
6-(pentylamino)-N-(4-piperidin-1-ylphenyl)pyridazine-3-carboxamide
CID 109125432
4-(4-methylpiperazin-1-yl)-N-(4-pyrrolidin-1-ylphenyl)pyridine-2-carboxamide
CID 109208359
6-(butylamino)-N-(4-propan-2-yloxyphenyl)pyrimidine-4-carboxamide
CID 109339940
6-(4-methylpiperazin-1-yl)-N-pentylpyrimidin-4-amine
CID 112857956

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-methylpiperazin-1-yl)phenyl]-6-(pentylamino)pyrimidine-4-carboxamide?
The IUPAC name of N-[4-(4-methylpiperazin-1-yl)phenyl]-6-(pentylamino)pyrimidine-4-carboxamide (CID 109354483) is N-[4-(4-methylpiperazin-1-yl)phenyl]-6-(pentylamino)pyrimidine-4-carboxamide.
What is the SMILES notation for N-[4-(4-methylpiperazin-1-yl)phenyl]-6-(pentylamino)pyrimidine-4-carboxamide?
The canonical SMILES for N-[4-(4-methylpiperazin-1-yl)phenyl]-6-(pentylamino)pyrimidine-4-carboxamide is CCCCCNc1cc(C(=O)Nc2ccc(N3CCN(C)CC3)cc2)ncn1.
What is the InChIKey of N-[4-(4-methylpiperazin-1-yl)phenyl]-6-(pentylamino)pyrimidine-4-carboxamide?
The InChIKey is YZPWNVJYQVDTHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N6O/c1-3-4-5-10-22-20-15-19(23-16-24-20)21(28)25-17-6-8-18(9-7-17)27-13-11-26(2)12-14-27/h6-9,15-16H,3-5,10-14H2,1-2H3,(H,25,28)(H,22,23,24).
What are the key properties of N-[4-(4-methylpiperazin-1-yl)phenyl]-6-(pentylamino)pyrimidine-4-carboxamide?
N-[4-(4-methylpiperazin-1-yl)phenyl]-6-(pentylamino)pyrimidine-4-carboxamide has a molecular weight of 382.51 g/mol, XLogP of 3.08, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-methylpiperazin-1-yl)phenyl]-6-(pentylamino)pyrimidine-4-carboxamide is sourced from PubChem (CID 109354483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).