N-benzyl-2-chloro-6-[(1S)-2-phenylcyclobutyl]pyrimidin-4-amine;2,4-dichloropyrimidine

C25H22Cl3N5 — CID 144817965

IUPACN-benzyl-2-chloro-6-[(1S)-2-phenylcyclobutyl]pyrimidin-4-amine;2,4-dichloropyrimidine
SMILESClc1ccnc(Cl)n1.Clc1nc(NCc2ccccc2)cc([C@H]2CCC2c2ccccc2)n1
InChIInChI=1S/C21H20ClN3.C4H2Cl2N2/c22-21-24-19(18-12-11-17(18)16-9-5-2-6-10-16)13-20(25-21)23-14-15-7-3-1-4-8-15;5-3-1-2-7-4(6)8-3/h1-10,13,17-18H,11-12,14H2,(H,23,24,25);1-2H/t17?,18-;/m0./s1
InChIKeyGSNWOEWRPQBRBS-SZOUEMSFSA-N
MW498.85 g/mol
LogP7.19
Rot. Bonds5

About N-benzyl-2-chloro-6-[(1S)-2-phenylcyclobutyl]pyrimidin-4-amine;2,4-dichloropyrimidine

N-benzyl-2-chloro-6-[(1S)-2-phenylcyclobutyl]pyrimidin-4-amine;2,4-dichloropyrimidine (PubChem CID 144817965) has the molecular formula C25H22Cl3N5 and a molecular weight of 498.85 g/mol. Its IUPAC name is N-benzyl-2-chloro-6-[(1S)-2-phenylcyclobutyl]pyrimidin-4-amine;2,4-dichloropyrimidine.

Molecular Properties

Compound NameN-benzyl-2-chloro-6-[(1S)-2-phenylcyclobutyl]pyrimidin-4-amine;2,4-dichloropyrimidine
PubChem CID144817965
Molecular FormulaC25H22Cl3N5
Molecular Weight498.85 g/mol
Exact Mass497.09
IUPAC NameN-benzyl-2-chloro-6-[(1S)-2-phenylcyclobutyl]pyrimidin-4-amine;2,4-dichloropyrimidine
SMILESClc1ccnc(Cl)n1.Clc1nc(NCc2ccccc2)cc([C@H]2CCC2c2ccccc2)n1
InChIInChI=1S/C21H20ClN3.C4H2Cl2N2/c22-21-24-19(18-12-11-17(18)16-9-5-2-6-10-16)13-20(25-21)23-14-15-7-3-1-4-8-15;5-3-1-2-7-4(6)8-3/h1-10,13,17-18H,11-12,14H2,(H,23,24,25);1-2H/t17?,18-;/m0./s1
InChIKeyGSNWOEWRPQBRBS-SZOUEMSFSA-N
XLogP7.19
TPSA63.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.85
LogP ≤ 57.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-N,4-N-diethyl-6-(2-phenylcyclobutyl)pyrimidine-2,4-diamine;2-N,4-N-diethylpyrimidine-2,4-diamine
CID 144818068
2-N,4-N-bis(3-methylbutyl)-6-(2-phenylcyclobutyl)pyrimidine-2,4-diamine;2-N,4-N-bis(3-methylbutyl)pyrimidine-2,4-diamine
CID 144818020
N-benzyl-6-chloro-2-cyclohexylpyrimidin-4-amine
CID 82463214
2-N,4-N-dimethyl-6-[(1S,2R)-2-phenylcyclobutyl]pyrimidine-2,4-diamine;2-N,4-N-dimethylpyrimidine-2,4-diamine
CID 144818082
N-benzyl-6-chloro-4-iodopyridin-2-amine
CID 87184942
methyl 6-(benzylamino)-2-chloropyrimidine-4-carboxylate
CID 87563470
2,4-dichloropyrimidine;hydrochloride
CID 75485240
N-benzyl-6-chloro-2-hydrazinylpyrimidin-4-amine
CID 77230922
2-chloro-N-[(4-propan-2-ylphenyl)methyl]pyrimidin-4-amine
CID 62342670
N-benzyl-6-chloro-2-ethylpyrimidin-4-amine
CID 80935618
N-benzyl-4-chloroquinolin-2-amine
CID 146441058
4-N-benzyl-2-N-cyclohexylpyrimidine-2,4-diamine
CID 112884937

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-chloro-6-[(1S)-2-phenylcyclobutyl]pyrimidin-4-amine;2,4-dichloropyrimidine?
The IUPAC name of N-benzyl-2-chloro-6-[(1S)-2-phenylcyclobutyl]pyrimidin-4-amine;2,4-dichloropyrimidine (CID 144817965) is N-benzyl-2-chloro-6-[(1S)-2-phenylcyclobutyl]pyrimidin-4-amine;2,4-dichloropyrimidine.
What is the SMILES notation for N-benzyl-2-chloro-6-[(1S)-2-phenylcyclobutyl]pyrimidin-4-amine;2,4-dichloropyrimidine?
The canonical SMILES for N-benzyl-2-chloro-6-[(1S)-2-phenylcyclobutyl]pyrimidin-4-amine;2,4-dichloropyrimidine is Clc1ccnc(Cl)n1.Clc1nc(NCc2ccccc2)cc([C@H]2CCC2c2ccccc2)n1.
What is the InChIKey of N-benzyl-2-chloro-6-[(1S)-2-phenylcyclobutyl]pyrimidin-4-amine;2,4-dichloropyrimidine?
The InChIKey is GSNWOEWRPQBRBS-SZOUEMSFSA-N. The full InChI is InChI=1S/C21H20ClN3.C4H2Cl2N2/c22-21-24-19(18-12-11-17(18)16-9-5-2-6-10-16)13-20(25-21)23-14-15-7-3-1-4-8-15;5-3-1-2-7-4(6)8-3/h1-10,13,17-18H,11-12,14H2,(H,23,24,25);1-2H/t17?,18-;/m0./s1.
What are the key properties of N-benzyl-2-chloro-6-[(1S)-2-phenylcyclobutyl]pyrimidin-4-amine;2,4-dichloropyrimidine?
N-benzyl-2-chloro-6-[(1S)-2-phenylcyclobutyl]pyrimidin-4-amine;2,4-dichloropyrimidine has a molecular weight of 498.85 g/mol, XLogP of 7.19, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-chloro-6-[(1S)-2-phenylcyclobutyl]pyrimidin-4-amine;2,4-dichloropyrimidine is sourced from PubChem (CID 144817965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).