N-[(2,4-dichlorophenyl)methyl]-4-(pyrimidin-2-ylamino)piperidine-1-carboxamide

C17H19Cl2N5O — CID 46225084

IUPACN-[(2,4-dichlorophenyl)methyl]-4-(pyrimidin-2-ylamino)piperidine-1-carboxamide
SMILESO=C(NCc1ccc(Cl)cc1Cl)N1CCC(Nc2ncccn2)CC1
InChIInChI=1S/C17H19Cl2N5O/c18-13-3-2-12(15(19)10-13)11-22-17(25)24-8-4-14(5-9-24)23-16-20-6-1-7-21-16/h1-3,6-7,10,14H,4-5,8-9,11H2,(H,22,25)(H,20,21,23)
InChIKeyCRPSOYYGNXWQNM-UHFFFAOYSA-N
MW380.28 g/mol
LogP3.57
Rot. Bonds4

About N-[(2,4-dichlorophenyl)methyl]-4-(pyrimidin-2-ylamino)piperidine-1-carboxamide

N-[(2,4-dichlorophenyl)methyl]-4-(pyrimidin-2-ylamino)piperidine-1-carboxamide (PubChem CID 46225084) has the molecular formula C17H19Cl2N5O and a molecular weight of 380.28 g/mol. Its IUPAC name is N-[(2,4-dichlorophenyl)methyl]-4-(pyrimidin-2-ylamino)piperidine-1-carboxamide.

Molecular Properties

Compound NameN-[(2,4-dichlorophenyl)methyl]-4-(pyrimidin-2-ylamino)piperidine-1-carboxamide
PubChem CID46225084
Molecular FormulaC17H19Cl2N5O
Molecular Weight380.28 g/mol
Exact Mass379.10
IUPAC NameN-[(2,4-dichlorophenyl)methyl]-4-(pyrimidin-2-ylamino)piperidine-1-carboxamide
SMILESO=C(NCc1ccc(Cl)cc1Cl)N1CCC(Nc2ncccn2)CC1
InChIInChI=1S/C17H19Cl2N5O/c18-13-3-2-12(15(19)10-13)11-22-17(25)24-8-4-14(5-9-24)23-16-20-6-1-7-21-16/h1-3,6-7,10,14H,4-5,8-9,11H2,(H,22,25)(H,20,21,23)
InChIKeyCRPSOYYGNXWQNM-UHFFFAOYSA-N
XLogP3.57
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.28
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(2,4-dichlorophenyl)methyl]-4-(pyrimidin-2-ylamino)piperidine-1-carboxamide?
The IUPAC name of N-[(2,4-dichlorophenyl)methyl]-4-(pyrimidin-2-ylamino)piperidine-1-carboxamide (CID 46225084) is N-[(2,4-dichlorophenyl)methyl]-4-(pyrimidin-2-ylamino)piperidine-1-carboxamide.
What is the SMILES notation for N-[(2,4-dichlorophenyl)methyl]-4-(pyrimidin-2-ylamino)piperidine-1-carboxamide?
The canonical SMILES for N-[(2,4-dichlorophenyl)methyl]-4-(pyrimidin-2-ylamino)piperidine-1-carboxamide is O=C(NCc1ccc(Cl)cc1Cl)N1CCC(Nc2ncccn2)CC1.
What is the InChIKey of N-[(2,4-dichlorophenyl)methyl]-4-(pyrimidin-2-ylamino)piperidine-1-carboxamide?
The InChIKey is CRPSOYYGNXWQNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19Cl2N5O/c18-13-3-2-12(15(19)10-13)11-22-17(25)24-8-4-14(5-9-24)23-16-20-6-1-7-21-16/h1-3,6-7,10,14H,4-5,8-9,11H2,(H,22,25)(H,20,21,23).
What are the key properties of N-[(2,4-dichlorophenyl)methyl]-4-(pyrimidin-2-ylamino)piperidine-1-carboxamide?
N-[(2,4-dichlorophenyl)methyl]-4-(pyrimidin-2-ylamino)piperidine-1-carboxamide has a molecular weight of 380.28 g/mol, XLogP of 3.57, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,4-dichlorophenyl)methyl]-4-(pyrimidin-2-ylamino)piperidine-1-carboxamide is sourced from PubChem (CID 46225084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).