N-(4-chlorophenyl)-4-propyl-6-(4-pyrrolidin-1-ylpiperidin-1-yl)pyrimidin-2-amine

C22H30ClN5 — CID 44523936

IUPACN-(4-chlorophenyl)-4-propyl-6-(4-pyrrolidin-1-ylpiperidin-1-yl)pyrimidin-2-amine
SMILESCCCc1cc(N2CCC(N3CCCC3)CC2)nc(Nc2ccc(Cl)cc2)n1
InChIInChI=1S/C22H30ClN5/c1-2-5-19-16-21(26-22(25-19)24-18-8-6-17(23)7-9-18)28-14-10-20(11-15-28)27-12-3-4-13-27/h6-9,16,20H,2-5,10-15H2,1H3,(H,24,25,26)
InChIKeySWDGZSQVHKMQAG-UHFFFAOYSA-N
MW399.97 g/mol
LogP4.89
Rot. Bonds6

About N-(4-chlorophenyl)-4-propyl-6-(4-pyrrolidin-1-ylpiperidin-1-yl)pyrimidin-2-amine

N-(4-chlorophenyl)-4-propyl-6-(4-pyrrolidin-1-ylpiperidin-1-yl)pyrimidin-2-amine (PubChem CID 44523936) has the molecular formula C22H30ClN5 and a molecular weight of 399.97 g/mol. Its IUPAC name is N-(4-chlorophenyl)-4-propyl-6-(4-pyrrolidin-1-ylpiperidin-1-yl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-(4-chlorophenyl)-4-propyl-6-(4-pyrrolidin-1-ylpiperidin-1-yl)pyrimidin-2-amine
PubChem CID44523936
Molecular FormulaC22H30ClN5
Molecular Weight399.97 g/mol
Exact Mass399.22
IUPAC NameN-(4-chlorophenyl)-4-propyl-6-(4-pyrrolidin-1-ylpiperidin-1-yl)pyrimidin-2-amine
SMILESCCCc1cc(N2CCC(N3CCCC3)CC2)nc(Nc2ccc(Cl)cc2)n1
InChIInChI=1S/C22H30ClN5/c1-2-5-19-16-21(26-22(25-19)24-18-8-6-17(23)7-9-18)28-14-10-20(11-15-28)27-12-3-4-13-27/h6-9,16,20H,2-5,10-15H2,1H3,(H,24,25,26)
InChIKeySWDGZSQVHKMQAG-UHFFFAOYSA-N
XLogP4.89
TPSA44.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.97
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-4-propyl-6-(4-pyrrolidin-1-ylpiperidin-1-yl)pyrimidin-2-amine?
The IUPAC name of N-(4-chlorophenyl)-4-propyl-6-(4-pyrrolidin-1-ylpiperidin-1-yl)pyrimidin-2-amine (CID 44523936) is N-(4-chlorophenyl)-4-propyl-6-(4-pyrrolidin-1-ylpiperidin-1-yl)pyrimidin-2-amine.
What is the SMILES notation for N-(4-chlorophenyl)-4-propyl-6-(4-pyrrolidin-1-ylpiperidin-1-yl)pyrimidin-2-amine?
The canonical SMILES for N-(4-chlorophenyl)-4-propyl-6-(4-pyrrolidin-1-ylpiperidin-1-yl)pyrimidin-2-amine is CCCc1cc(N2CCC(N3CCCC3)CC2)nc(Nc2ccc(Cl)cc2)n1.
What is the InChIKey of N-(4-chlorophenyl)-4-propyl-6-(4-pyrrolidin-1-ylpiperidin-1-yl)pyrimidin-2-amine?
The InChIKey is SWDGZSQVHKMQAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30ClN5/c1-2-5-19-16-21(26-22(25-19)24-18-8-6-17(23)7-9-18)28-14-10-20(11-15-28)27-12-3-4-13-27/h6-9,16,20H,2-5,10-15H2,1H3,(H,24,25,26).
What are the key properties of N-(4-chlorophenyl)-4-propyl-6-(4-pyrrolidin-1-ylpiperidin-1-yl)pyrimidin-2-amine?
N-(4-chlorophenyl)-4-propyl-6-(4-pyrrolidin-1-ylpiperidin-1-yl)pyrimidin-2-amine has a molecular weight of 399.97 g/mol, XLogP of 4.89, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-4-propyl-6-(4-pyrrolidin-1-ylpiperidin-1-yl)pyrimidin-2-amine is sourced from PubChem (CID 44523936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).