N-(2-aminoethyl)-N-[(2,4-dichlorophenyl)methyl]-4-(5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperazine-1-carboxamide

C22H28Cl2N6O — CID 67134898

IUPACN-(2-aminoethyl)-N-[(2,4-dichlorophenyl)methyl]-4-(5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperazine-1-carboxamide
SMILESCC1CCc2ncnc(N3CCN(C(=O)N(CCN)Cc4ccc(Cl)cc4Cl)CC3)c21
InChIInChI=1S/C22H28Cl2N6O/c1-15-2-5-19-20(15)21(27-14-26-19)28-8-10-29(11-9-28)22(31)30(7-6-25)13-16-3-4-17(23)12-18(16)24/h3-4,12,14-15H,2,5-11,13,25H2,1H3
InChIKeyVAIIZBMRHHYWOC-UHFFFAOYSA-N
MW463.41 g/mol
LogP3.54
Rot. Bonds5

About N-(2-aminoethyl)-N-[(2,4-dichlorophenyl)methyl]-4-(5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperazine-1-carboxamide

N-(2-aminoethyl)-N-[(2,4-dichlorophenyl)methyl]-4-(5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperazine-1-carboxamide (PubChem CID 67134898) has the molecular formula C22H28Cl2N6O and a molecular weight of 463.41 g/mol. Its IUPAC name is N-(2-aminoethyl)-N-[(2,4-dichlorophenyl)methyl]-4-(5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperazine-1-carboxamide.

Molecular Properties

Compound NameN-(2-aminoethyl)-N-[(2,4-dichlorophenyl)methyl]-4-(5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperazine-1-carboxamide
PubChem CID67134898
Molecular FormulaC22H28Cl2N6O
Molecular Weight463.41 g/mol
Exact Mass462.17
IUPAC NameN-(2-aminoethyl)-N-[(2,4-dichlorophenyl)methyl]-4-(5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperazine-1-carboxamide
SMILESCC1CCc2ncnc(N3CCN(C(=O)N(CCN)Cc4ccc(Cl)cc4Cl)CC3)c21
InChIInChI=1S/C22H28Cl2N6O/c1-15-2-5-19-20(15)21(27-14-26-19)28-8-10-29(11-9-28)22(31)30(7-6-25)13-16-3-4-17(23)12-18(16)24/h3-4,12,14-15H,2,5-11,13,25H2,1H3
InChIKeyVAIIZBMRHHYWOC-UHFFFAOYSA-N
XLogP3.54
TPSA78.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.41
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)-N-[(2,4-dichlorophenyl)methyl]-4-(5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperazine-1-carboxamide?
The IUPAC name of N-(2-aminoethyl)-N-[(2,4-dichlorophenyl)methyl]-4-(5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperazine-1-carboxamide (CID 67134898) is N-(2-aminoethyl)-N-[(2,4-dichlorophenyl)methyl]-4-(5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperazine-1-carboxamide.
What is the SMILES notation for N-(2-aminoethyl)-N-[(2,4-dichlorophenyl)methyl]-4-(5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperazine-1-carboxamide?
The canonical SMILES for N-(2-aminoethyl)-N-[(2,4-dichlorophenyl)methyl]-4-(5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperazine-1-carboxamide is CC1CCc2ncnc(N3CCN(C(=O)N(CCN)Cc4ccc(Cl)cc4Cl)CC3)c21.
What is the InChIKey of N-(2-aminoethyl)-N-[(2,4-dichlorophenyl)methyl]-4-(5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperazine-1-carboxamide?
The InChIKey is VAIIZBMRHHYWOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28Cl2N6O/c1-15-2-5-19-20(15)21(27-14-26-19)28-8-10-29(11-9-28)22(31)30(7-6-25)13-16-3-4-17(23)12-18(16)24/h3-4,12,14-15H,2,5-11,13,25H2,1H3.
What are the key properties of N-(2-aminoethyl)-N-[(2,4-dichlorophenyl)methyl]-4-(5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperazine-1-carboxamide?
N-(2-aminoethyl)-N-[(2,4-dichlorophenyl)methyl]-4-(5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperazine-1-carboxamide has a molecular weight of 463.41 g/mol, XLogP of 3.54, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminoethyl)-N-[(2,4-dichlorophenyl)methyl]-4-(5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperazine-1-carboxamide is sourced from PubChem (CID 67134898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).