(1S)-N'-[6-(3-chloro-4-methylphenyl)pyrimidin-4-yl]-1-(4-pyridin-2-ylthiophen-2-yl)ethane-1,2-diamine

C22H20ClN5S — CID 67967821

IUPAC(1S)-N'-[6-(3-chloro-4-methylphenyl)pyrimidin-4-yl]-1-(4-pyridin-2-ylthiophen-2-yl)ethane-1,2-diamine
SMILESCc1ccc(-c2cc(NC[C@H](N)c3cc(-c4ccccn4)cs3)ncn2)cc1Cl
InChIInChI=1S/C22H20ClN5S/c1-14-5-6-15(8-17(14)23)20-10-22(28-13-27-20)26-11-18(24)21-9-16(12-29-21)19-4-2-3-7-25-19/h2-10,12-13,18H,11,24H2,1H3,(H,26,27,28)/t18-/m0/s1
InChIKeyXTHNNPPCGNLLDR-SFHVURJKSA-N
MW421.96 g/mol
LogP5.34
Rot. Bonds6

About (1S)-N'-[6-(3-chloro-4-methylphenyl)pyrimidin-4-yl]-1-(4-pyridin-2-ylthiophen-2-yl)ethane-1,2-diamine

(1S)-N'-[6-(3-chloro-4-methylphenyl)pyrimidin-4-yl]-1-(4-pyridin-2-ylthiophen-2-yl)ethane-1,2-diamine (PubChem CID 67967821) has the molecular formula C22H20ClN5S and a molecular weight of 421.96 g/mol. Its IUPAC name is (1S)-N'-[6-(3-chloro-4-methylphenyl)pyrimidin-4-yl]-1-(4-pyridin-2-ylthiophen-2-yl)ethane-1,2-diamine.

Molecular Properties

Compound Name(1S)-N'-[6-(3-chloro-4-methylphenyl)pyrimidin-4-yl]-1-(4-pyridin-2-ylthiophen-2-yl)ethane-1,2-diamine
PubChem CID67967821
Molecular FormulaC22H20ClN5S
Molecular Weight421.96 g/mol
Exact Mass421.11
IUPAC Name(1S)-N'-[6-(3-chloro-4-methylphenyl)pyrimidin-4-yl]-1-(4-pyridin-2-ylthiophen-2-yl)ethane-1,2-diamine
SMILESCc1ccc(-c2cc(NC[C@H](N)c3cc(-c4ccccn4)cs3)ncn2)cc1Cl
InChIInChI=1S/C22H20ClN5S/c1-14-5-6-15(8-17(14)23)20-10-22(28-13-27-20)26-11-18(24)21-9-16(12-29-21)19-4-2-3-7-25-19/h2-10,12-13,18H,11,24H2,1H3,(H,26,27,28)/t18-/m0/s1
InChIKeyXTHNNPPCGNLLDR-SFHVURJKSA-N
XLogP5.34
TPSA76.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.96
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N'-[6-(3,4-dichlorophenyl)pyrimidin-4-yl]-1-phenylethane-1,2-diamine;hydrochloride
CID 140584023
2-[[6-(3-chloro-4-methylphenyl)pyrimidin-4-yl]amino]-1-thiophen-3-ylethanol
CID 143851562
(1S)-1-(1-benzothiophen-2-yl)-N'-[6-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]ethane-1,2-diamine
CID 51038304
[(1R)-2-[[6-(3-chloro-4-methylphenyl)pyrimidin-4-yl]amino]-1-phenylethyl] 2,2,2-trifluoroacetate
CID 68989169
1-[6-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-(4-pyridin-2-ylthiophen-2-yl)ethane-1,2-diamine
CID 66957916
(1R)-N'-[6-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-(1,3-thiazol-2-yl)ethane-1,2-diamine
CID 67957483
(1S)-N'-[6-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-(1,3-thiazol-2-yl)ethane-1,2-diamine
CID 51038078
N'-[6-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-(4-thiophen-2-ylphenyl)ethane-1,2-diamine
CID 75602508
(1R)-N'-[6-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-(2,6-difluorophenyl)ethane-1,2-diamine
CID 51038751
(1R)-N'-[6-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-(3,4-difluorophenyl)ethane-1,2-diamine
CID 51037025
(1R)-N'-[6-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-[4-(trifluoromethyl)phenyl]ethane-1,2-diamine
CID 51036601
(1R)-N'-[6-(4-methoxyphenyl)pyrimidin-4-yl]-1-phenylethane-1,2-diamine
CID 51038074

Frequently Asked Questions

What is the IUPAC name of (1S)-N'-[6-(3-chloro-4-methylphenyl)pyrimidin-4-yl]-1-(4-pyridin-2-ylthiophen-2-yl)ethane-1,2-diamine?
The IUPAC name of (1S)-N'-[6-(3-chloro-4-methylphenyl)pyrimidin-4-yl]-1-(4-pyridin-2-ylthiophen-2-yl)ethane-1,2-diamine (CID 67967821) is (1S)-N'-[6-(3-chloro-4-methylphenyl)pyrimidin-4-yl]-1-(4-pyridin-2-ylthiophen-2-yl)ethane-1,2-diamine.
What is the SMILES notation for (1S)-N'-[6-(3-chloro-4-methylphenyl)pyrimidin-4-yl]-1-(4-pyridin-2-ylthiophen-2-yl)ethane-1,2-diamine?
The canonical SMILES for (1S)-N'-[6-(3-chloro-4-methylphenyl)pyrimidin-4-yl]-1-(4-pyridin-2-ylthiophen-2-yl)ethane-1,2-diamine is Cc1ccc(-c2cc(NC[C@H](N)c3cc(-c4ccccn4)cs3)ncn2)cc1Cl.
What is the InChIKey of (1S)-N'-[6-(3-chloro-4-methylphenyl)pyrimidin-4-yl]-1-(4-pyridin-2-ylthiophen-2-yl)ethane-1,2-diamine?
The InChIKey is XTHNNPPCGNLLDR-SFHVURJKSA-N. The full InChI is InChI=1S/C22H20ClN5S/c1-14-5-6-15(8-17(14)23)20-10-22(28-13-27-20)26-11-18(24)21-9-16(12-29-21)19-4-2-3-7-25-19/h2-10,12-13,18H,11,24H2,1H3,(H,26,27,28)/t18-/m0/s1.
What are the key properties of (1S)-N'-[6-(3-chloro-4-methylphenyl)pyrimidin-4-yl]-1-(4-pyridin-2-ylthiophen-2-yl)ethane-1,2-diamine?
(1S)-N'-[6-(3-chloro-4-methylphenyl)pyrimidin-4-yl]-1-(4-pyridin-2-ylthiophen-2-yl)ethane-1,2-diamine has a molecular weight of 421.96 g/mol, XLogP of 5.34, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N'-[6-(3-chloro-4-methylphenyl)pyrimidin-4-yl]-1-(4-pyridin-2-ylthiophen-2-yl)ethane-1,2-diamine is sourced from PubChem (CID 67967821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).