N-(2-chloro-6-methylphenyl)formamide;2-methyl-N-[[(Z)-1-(methylideneamino)prop-1-en-2-yl]sulfanylmethyl]-6-piperazin-1-ylpyrimidin-4-amine

C22H30ClN7OS — CID 143294130

IUPACN-(2-chloro-6-methylphenyl)formamide;2-methyl-N-[[(Z)-1-(methylideneamino)prop-1-en-2-yl]sulfanylmethyl]-6-piperazin-1-ylpyrimidin-4-amine
SMILESC=N/C=C(/C)SCNc1cc(N2CCNCC2)nc(C)n1.Cc1cccc(Cl)c1NC=O
InChIInChI=1S/C14H22N6S.C8H8ClNO/c1-11(9-15-3)21-10-17-13-8-14(19-12(2)18-13)20-6-4-16-5-7-20;1-6-3-2-4-7(9)8(6)10-5-11/h8-9,16H,3-7,10H2,1-2H3,(H,17,18,19);2-5H,1H3,(H,10,11)/b11-9-;
InChIKeyIBYNMEPSPIOSHG-KSIDEHCFSA-N
MW476.05 g/mol
LogP4.08
Rot. Bonds8

About N-(2-chloro-6-methylphenyl)formamide;2-methyl-N-[[(Z)-1-(methylideneamino)prop-1-en-2-yl]sulfanylmethyl]-6-piperazin-1-ylpyrimidin-4-amine

N-(2-chloro-6-methylphenyl)formamide;2-methyl-N-[[(Z)-1-(methylideneamino)prop-1-en-2-yl]sulfanylmethyl]-6-piperazin-1-ylpyrimidin-4-amine (PubChem CID 143294130) has the molecular formula C22H30ClN7OS and a molecular weight of 476.05 g/mol. Its IUPAC name is N-(2-chloro-6-methylphenyl)formamide;2-methyl-N-[[(Z)-1-(methylideneamino)prop-1-en-2-yl]sulfanylmethyl]-6-piperazin-1-ylpyrimidin-4-amine.

Molecular Properties

Compound NameN-(2-chloro-6-methylphenyl)formamide;2-methyl-N-[[(Z)-1-(methylideneamino)prop-1-en-2-yl]sulfanylmethyl]-6-piperazin-1-ylpyrimidin-4-amine
PubChem CID143294130
Molecular FormulaC22H30ClN7OS
Molecular Weight476.05 g/mol
Exact Mass475.19
IUPAC NameN-(2-chloro-6-methylphenyl)formamide;2-methyl-N-[[(Z)-1-(methylideneamino)prop-1-en-2-yl]sulfanylmethyl]-6-piperazin-1-ylpyrimidin-4-amine
SMILESC=N/C=C(/C)SCNc1cc(N2CCNCC2)nc(C)n1.Cc1cccc(Cl)c1NC=O
InChIInChI=1S/C14H22N6S.C8H8ClNO/c1-11(9-15-3)21-10-17-13-8-14(19-12(2)18-13)20-6-4-16-5-7-20;1-6-3-2-4-7(9)8(6)10-5-11/h8-9,16H,3-7,10H2,1-2H3,(H,17,18,19);2-5H,1H3,(H,10,11)/b11-9-;
InChIKeyIBYNMEPSPIOSHG-KSIDEHCFSA-N
XLogP4.08
TPSA94.54 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.05
LogP ≤ 54.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-6-methylphenyl)formamide;2-methyl-N-[[(Z)-1-(methylideneamino)prop-1-en-2-yl]sulfanylmethyl]-6-piperazin-1-ylpyrimidin-4-amine?
The IUPAC name of N-(2-chloro-6-methylphenyl)formamide;2-methyl-N-[[(Z)-1-(methylideneamino)prop-1-en-2-yl]sulfanylmethyl]-6-piperazin-1-ylpyrimidin-4-amine (CID 143294130) is N-(2-chloro-6-methylphenyl)formamide;2-methyl-N-[[(Z)-1-(methylideneamino)prop-1-en-2-yl]sulfanylmethyl]-6-piperazin-1-ylpyrimidin-4-amine.
What is the SMILES notation for N-(2-chloro-6-methylphenyl)formamide;2-methyl-N-[[(Z)-1-(methylideneamino)prop-1-en-2-yl]sulfanylmethyl]-6-piperazin-1-ylpyrimidin-4-amine?
The canonical SMILES for N-(2-chloro-6-methylphenyl)formamide;2-methyl-N-[[(Z)-1-(methylideneamino)prop-1-en-2-yl]sulfanylmethyl]-6-piperazin-1-ylpyrimidin-4-amine is C=N/C=C(/C)SCNc1cc(N2CCNCC2)nc(C)n1.Cc1cccc(Cl)c1NC=O.
What is the InChIKey of N-(2-chloro-6-methylphenyl)formamide;2-methyl-N-[[(Z)-1-(methylideneamino)prop-1-en-2-yl]sulfanylmethyl]-6-piperazin-1-ylpyrimidin-4-amine?
The InChIKey is IBYNMEPSPIOSHG-KSIDEHCFSA-N. The full InChI is InChI=1S/C14H22N6S.C8H8ClNO/c1-11(9-15-3)21-10-17-13-8-14(19-12(2)18-13)20-6-4-16-5-7-20;1-6-3-2-4-7(9)8(6)10-5-11/h8-9,16H,3-7,10H2,1-2H3,(H,17,18,19);2-5H,1H3,(H,10,11)/b11-9-;.
What are the key properties of N-(2-chloro-6-methylphenyl)formamide;2-methyl-N-[[(Z)-1-(methylideneamino)prop-1-en-2-yl]sulfanylmethyl]-6-piperazin-1-ylpyrimidin-4-amine?
N-(2-chloro-6-methylphenyl)formamide;2-methyl-N-[[(Z)-1-(methylideneamino)prop-1-en-2-yl]sulfanylmethyl]-6-piperazin-1-ylpyrimidin-4-amine has a molecular weight of 476.05 g/mol, XLogP of 4.08, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-6-methylphenyl)formamide;2-methyl-N-[[(Z)-1-(methylideneamino)prop-1-en-2-yl]sulfanylmethyl]-6-piperazin-1-ylpyrimidin-4-amine is sourced from PubChem (CID 143294130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).