N-(4-morpholin-4-ylphenyl)-4-[3-(1,2,4-triazol-1-ylmethyl)phenyl]sulfanylpyrimidin-2-amine

C23H23N7OS — CID 59491569

IUPACN-(4-morpholin-4-ylphenyl)-4-[3-(1,2,4-triazol-1-ylmethyl)phenyl]sulfanylpyrimidin-2-amine
SMILESc1cc(Cn2cncn2)cc(Sc2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)c1
InChIInChI=1S/C23H23N7OS/c1-2-18(15-30-17-24-16-26-30)14-21(3-1)32-22-8-9-25-23(28-22)27-19-4-6-20(7-5-19)29-10-12-31-13-11-29/h1-9,14,16-17H,10-13,15H2,(H,25,27,28)
InChIKeyMSHDYQOQYQHTHC-UHFFFAOYSA-N
MW445.55 g/mol
LogP3.85
Rot. Bonds7

About N-(4-morpholin-4-ylphenyl)-4-[3-(1,2,4-triazol-1-ylmethyl)phenyl]sulfanylpyrimidin-2-amine

N-(4-morpholin-4-ylphenyl)-4-[3-(1,2,4-triazol-1-ylmethyl)phenyl]sulfanylpyrimidin-2-amine (PubChem CID 59491569) has the molecular formula C23H23N7OS and a molecular weight of 445.55 g/mol. Its IUPAC name is N-(4-morpholin-4-ylphenyl)-4-[3-(1,2,4-triazol-1-ylmethyl)phenyl]sulfanylpyrimidin-2-amine.

Molecular Properties

Compound NameN-(4-morpholin-4-ylphenyl)-4-[3-(1,2,4-triazol-1-ylmethyl)phenyl]sulfanylpyrimidin-2-amine
PubChem CID59491569
Molecular FormulaC23H23N7OS
Molecular Weight445.55 g/mol
Exact Mass445.17
IUPAC NameN-(4-morpholin-4-ylphenyl)-4-[3-(1,2,4-triazol-1-ylmethyl)phenyl]sulfanylpyrimidin-2-amine
SMILESc1cc(Cn2cncn2)cc(Sc2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)c1
InChIInChI=1S/C23H23N7OS/c1-2-18(15-30-17-24-16-26-30)14-21(3-1)32-22-8-9-25-23(28-22)27-19-4-6-20(7-5-19)29-10-12-31-13-11-29/h1-9,14,16-17H,10-13,15H2,(H,25,27,28)
InChIKeyMSHDYQOQYQHTHC-UHFFFAOYSA-N
XLogP3.85
TPSA80.99 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.55
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-(4-morpholin-4-ylphenyl)-4-[3-(1,2,4-triazol-1-ylmethyl)phenyl]pyrimidin-2-amine
CID 11553394
N-[3-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]sulfanylphenyl]prop-2-enamide
CID 59491751
N-[3-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]sulfanylphenyl]-3-phenylprop-2-ynamide
CID 59491805
5-amino-1-[[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]sulfanylphenyl]methyl]imidazole-4-carbonitrile
CID 59491496
N-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]sulfanylphenyl]prop-2-enamide
CID 59491673
5-amino-3-[[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]sulfanylphenyl]methyl]imidazole-4-carbonitrile
CID 59491738
4-[4-[[amino-[(Z)-2-aminoethenyl]amino]methyl]phenyl]sulfanyl-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine
CID 143728199
2-cyano-N-[[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]sulfanylphenyl]methyl]acetamide
CID 59491631
(Z)-3-chloro-N-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]sulfanylphenyl]prop-2-enamide
CID 59491739
4-(3-methoxyphenyl)sulfanyl-N-[3-(pyrrolidin-1-ylmethyl)phenyl]pyrimidin-2-amine
CID 18327482
4-methyl-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine
CID 123331778
4-[4-(oxan-4-yloxy)phenyl]-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pyrimidin-2-amine
CID 141304808

Frequently Asked Questions

What is the IUPAC name of N-(4-morpholin-4-ylphenyl)-4-[3-(1,2,4-triazol-1-ylmethyl)phenyl]sulfanylpyrimidin-2-amine?
The IUPAC name of N-(4-morpholin-4-ylphenyl)-4-[3-(1,2,4-triazol-1-ylmethyl)phenyl]sulfanylpyrimidin-2-amine (CID 59491569) is N-(4-morpholin-4-ylphenyl)-4-[3-(1,2,4-triazol-1-ylmethyl)phenyl]sulfanylpyrimidin-2-amine.
What is the SMILES notation for N-(4-morpholin-4-ylphenyl)-4-[3-(1,2,4-triazol-1-ylmethyl)phenyl]sulfanylpyrimidin-2-amine?
The canonical SMILES for N-(4-morpholin-4-ylphenyl)-4-[3-(1,2,4-triazol-1-ylmethyl)phenyl]sulfanylpyrimidin-2-amine is c1cc(Cn2cncn2)cc(Sc2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)c1.
What is the InChIKey of N-(4-morpholin-4-ylphenyl)-4-[3-(1,2,4-triazol-1-ylmethyl)phenyl]sulfanylpyrimidin-2-amine?
The InChIKey is MSHDYQOQYQHTHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N7OS/c1-2-18(15-30-17-24-16-26-30)14-21(3-1)32-22-8-9-25-23(28-22)27-19-4-6-20(7-5-19)29-10-12-31-13-11-29/h1-9,14,16-17H,10-13,15H2,(H,25,27,28).
What are the key properties of N-(4-morpholin-4-ylphenyl)-4-[3-(1,2,4-triazol-1-ylmethyl)phenyl]sulfanylpyrimidin-2-amine?
N-(4-morpholin-4-ylphenyl)-4-[3-(1,2,4-triazol-1-ylmethyl)phenyl]sulfanylpyrimidin-2-amine has a molecular weight of 445.55 g/mol, XLogP of 3.85, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-morpholin-4-ylphenyl)-4-[3-(1,2,4-triazol-1-ylmethyl)phenyl]sulfanylpyrimidin-2-amine is sourced from PubChem (CID 59491569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).