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

C21H27ClN6O — CID 25171405

IUPACN-(2-aminoethyl)-N-(4-chlorophenyl)-4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazine-1-carboxamide
SMILESC[C@@H]1CCc2ncnc(N3CCN(C(=O)N(CCN)c4ccc(Cl)cc4)CC3)c21
InChIInChI=1S/C21H27ClN6O/c1-15-2-7-18-19(15)20(25-14-24-18)26-10-12-27(13-11-26)21(29)28(9-8-23)17-5-3-16(22)4-6-17/h3-6,14-15H,2,7-13,23H2,1H3/t15-/m1/s1
InChIKeyLRJUWIKXQSANHI-OAHLLOKOSA-N
MW414.94 g/mol
LogP2.89
Rot. Bonds4

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

N-(2-aminoethyl)-N-(4-chlorophenyl)-4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazine-1-carboxamide (PubChem CID 25171405) has the molecular formula C21H27ClN6O and a molecular weight of 414.94 g/mol. Its IUPAC name is N-(2-aminoethyl)-N-(4-chlorophenyl)-4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-(2-aminoethyl)-N-(4-chlorophenyl)-4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazine-1-carboxamide
PubChem CID25171405
Molecular FormulaC21H27ClN6O
Molecular Weight414.94 g/mol
Exact Mass414.19
IUPAC NameN-(2-aminoethyl)-N-(4-chlorophenyl)-4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazine-1-carboxamide
SMILESC[C@@H]1CCc2ncnc(N3CCN(C(=O)N(CCN)c4ccc(Cl)cc4)CC3)c21
InChIInChI=1S/C21H27ClN6O/c1-15-2-7-18-19(15)20(25-14-24-18)26-10-12-27(13-11-26)21(29)28(9-8-23)17-5-3-16(22)4-6-17/h3-6,14-15H,2,7-13,23H2,1H3/t15-/m1/s1
InChIKeyLRJUWIKXQSANHI-OAHLLOKOSA-N
XLogP2.89
TPSA78.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.94
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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
(2S)-2-(4-chlorophenyl)-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one
CID 174681736
N-(2-aminoethyl)-4-(5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxamide
CID 67133960
N-(2-aminoethyl)-N-[(3-bromophenyl)methyl]-4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazine-1-carboxamide
CID 25171615
(2S)-2-(4-chlorophenyl)-3-[2-hydroxyethyl(propan-2-yl)amino]-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one
CID 70309557
(2S)-2-(4-chlorophenyl)-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;dihydrochloride
CID 24786151
(2S)-3-(4-aminopiperidin-1-yl)-2-(4-chlorophenyl)-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one
CID 143607114
2-(4-chlorophenyl)-3-(3,3-difluoroazetidin-1-yl)-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one
CID 24783328
[3-(4-chlorophenyl)pyrrolidin-3-yl]-[4-(5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperazin-1-yl]methanone;dihydrochloride
CID 67338553
(2R)-2-(4-chlorophenyl)-2-hydroxy-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;dihydrochloride
CID 67339443
(2S)-2-(4-chlorophenyl)-3-(2,2-dimethylpropylamino)-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one
CID 67339234
2-(4-chlorophenyl)-3-(2,2-dimethylpropylamino)-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one
CID 58458289

Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)-N-(4-chlorophenyl)-4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazine-1-carboxamide?
The IUPAC name of N-(2-aminoethyl)-N-(4-chlorophenyl)-4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazine-1-carboxamide (CID 25171405) is N-(2-aminoethyl)-N-(4-chlorophenyl)-4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazine-1-carboxamide.
What is the SMILES notation for N-(2-aminoethyl)-N-(4-chlorophenyl)-4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazine-1-carboxamide?
The canonical SMILES for N-(2-aminoethyl)-N-(4-chlorophenyl)-4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazine-1-carboxamide is C[C@@H]1CCc2ncnc(N3CCN(C(=O)N(CCN)c4ccc(Cl)cc4)CC3)c21.
What is the InChIKey of N-(2-aminoethyl)-N-(4-chlorophenyl)-4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazine-1-carboxamide?
The InChIKey is LRJUWIKXQSANHI-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H27ClN6O/c1-15-2-7-18-19(15)20(25-14-24-18)26-10-12-27(13-11-26)21(29)28(9-8-23)17-5-3-16(22)4-6-17/h3-6,14-15H,2,7-13,23H2,1H3/t15-/m1/s1.
What are the key properties of N-(2-aminoethyl)-N-(4-chlorophenyl)-4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazine-1-carboxamide?
N-(2-aminoethyl)-N-(4-chlorophenyl)-4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazine-1-carboxamide has a molecular weight of 414.94 g/mol, XLogP of 2.89, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminoethyl)-N-(4-chlorophenyl)-4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazine-1-carboxamide is sourced from PubChem (CID 25171405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).