N-cyclopropyl-5-[(2,6-difluoro-3,5-dimethoxyphenyl)iminomethyl]-2-methylsulfanylpyrimidin-4-amine

C17H18F2N4O2S — CID 18444840

IUPACN-cyclopropyl-5-[(2,6-difluoro-3,5-dimethoxyphenyl)iminomethyl]-2-methylsulfanylpyrimidin-4-amine
SMILESCOc1cc(OC)c(F)c(/N=C/c2cnc(SC)nc2NC2CC2)c1F
InChIInChI=1S/C17H18F2N4O2S/c1-24-11-6-12(25-2)14(19)15(13(11)18)20-7-9-8-21-17(26-3)23-16(9)22-10-4-5-10/h6-8,10H,4-5H2,1-3H3,(H,21,22,23)/b20-7+
InChIKeyZNCDMBWCYQGZTH-IFRROFPPSA-N
MW380.42 g/mol
LogP3.82
Rot. Bonds7

About N-cyclopropyl-5-[(2,6-difluoro-3,5-dimethoxyphenyl)iminomethyl]-2-methylsulfanylpyrimidin-4-amine

N-cyclopropyl-5-[(2,6-difluoro-3,5-dimethoxyphenyl)iminomethyl]-2-methylsulfanylpyrimidin-4-amine (PubChem CID 18444840) has the molecular formula C17H18F2N4O2S and a molecular weight of 380.42 g/mol. Its IUPAC name is N-cyclopropyl-5-[(2,6-difluoro-3,5-dimethoxyphenyl)iminomethyl]-2-methylsulfanylpyrimidin-4-amine.

Molecular Properties

Compound NameN-cyclopropyl-5-[(2,6-difluoro-3,5-dimethoxyphenyl)iminomethyl]-2-methylsulfanylpyrimidin-4-amine
PubChem CID18444840
Molecular FormulaC17H18F2N4O2S
Molecular Weight380.42 g/mol
Exact Mass380.11
IUPAC NameN-cyclopropyl-5-[(2,6-difluoro-3,5-dimethoxyphenyl)iminomethyl]-2-methylsulfanylpyrimidin-4-amine
SMILESCOc1cc(OC)c(F)c(/N=C/c2cnc(SC)nc2NC2CC2)c1F
InChIInChI=1S/C17H18F2N4O2S/c1-24-11-6-12(25-2)14(19)15(13(11)18)20-7-9-8-21-17(26-3)23-16(9)22-10-4-5-10/h6-8,10H,4-5H2,1-3H3,(H,21,22,23)/b20-7+
InChIKeyZNCDMBWCYQGZTH-IFRROFPPSA-N
XLogP3.82
TPSA68.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.42
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-[(4-methoxycyclohexyl)amino]-2-methylsulfanylpyrimidine-5-carbaldehyde
CID 169232430
2-methylsulfanyl-4-(oxan-4-ylamino)pyrimidine-5-carbaldehyde
CID 87628203
1-(4-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)-N-(2,6-difluoro-3,5-dimethoxyphenyl)methanimine
CID 86705631
N-cyclopropyl-3-(2,6-difluoro-3,5-dimethoxyphenyl)-7-methyl-2,6-naphthyridin-1-amine
CID 135180923
5-[(2-chloro-3,5-dimethoxyphenyl)iminomethyl]-N-ethyl-2-methylsulfanylpyrimidin-4-amine
CID 68859265
4-(cyclopentylamino)-N-methoxy-N-methyl-2-methylsulfanylpyrimidine-5-carboxamide
CID 155572408
6-(2,6-difluoro-3,5-dimethoxyphenyl)-N-methyl-2-methylsulfanylpyrido[3,4-d]pyrimidin-8-amine
CID 142381138
8-N-cyclopropyl-6-(2,6-difluoro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidine-2,8-diamine
CID 139396194
[4-[(4-hydroxycyclohexyl)amino]-2-methylsulfanylpyrimidin-5-yl]boronic acid
CID 174156463
2-[[5-[(1-hydroxy-2-bicyclo[3.1.0]hexanyl)iminomethyl]-2-methylsulfanylpyrimidin-4-yl]amino]bicyclo[3.1.0]hexan-1-ol
CID 166524389
N-(3,3-difluorocyclobutyl)-6-(3,5-dimethoxy-2,6-dimethylphenyl)-2-methylsulfanylpyrido[3,4-d]pyrimidin-8-amine
CID 142381377
1-[4-(cyclopentylamino)-2-methylsulfanylpyrimidin-5-yl]-2,2,2-trifluoroethanol
CID 11426779

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-5-[(2,6-difluoro-3,5-dimethoxyphenyl)iminomethyl]-2-methylsulfanylpyrimidin-4-amine?
The IUPAC name of N-cyclopropyl-5-[(2,6-difluoro-3,5-dimethoxyphenyl)iminomethyl]-2-methylsulfanylpyrimidin-4-amine (CID 18444840) is N-cyclopropyl-5-[(2,6-difluoro-3,5-dimethoxyphenyl)iminomethyl]-2-methylsulfanylpyrimidin-4-amine.
What is the SMILES notation for N-cyclopropyl-5-[(2,6-difluoro-3,5-dimethoxyphenyl)iminomethyl]-2-methylsulfanylpyrimidin-4-amine?
The canonical SMILES for N-cyclopropyl-5-[(2,6-difluoro-3,5-dimethoxyphenyl)iminomethyl]-2-methylsulfanylpyrimidin-4-amine is COc1cc(OC)c(F)c(/N=C/c2cnc(SC)nc2NC2CC2)c1F.
What is the InChIKey of N-cyclopropyl-5-[(2,6-difluoro-3,5-dimethoxyphenyl)iminomethyl]-2-methylsulfanylpyrimidin-4-amine?
The InChIKey is ZNCDMBWCYQGZTH-IFRROFPPSA-N. The full InChI is InChI=1S/C17H18F2N4O2S/c1-24-11-6-12(25-2)14(19)15(13(11)18)20-7-9-8-21-17(26-3)23-16(9)22-10-4-5-10/h6-8,10H,4-5H2,1-3H3,(H,21,22,23)/b20-7+.
What are the key properties of N-cyclopropyl-5-[(2,6-difluoro-3,5-dimethoxyphenyl)iminomethyl]-2-methylsulfanylpyrimidin-4-amine?
N-cyclopropyl-5-[(2,6-difluoro-3,5-dimethoxyphenyl)iminomethyl]-2-methylsulfanylpyrimidin-4-amine has a molecular weight of 380.42 g/mol, XLogP of 3.82, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-5-[(2,6-difluoro-3,5-dimethoxyphenyl)iminomethyl]-2-methylsulfanylpyrimidin-4-amine is sourced from PubChem (CID 18444840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).