4-[[4-[bis(prop-2-enyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-butan-2-ylbenzamide

C22H27ClN4OS — CID 3292001

IUPAC4-[[4-[bis(prop-2-enyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-butan-2-ylbenzamide
SMILESC=CCN(CC=C)c1cc(Cl)nc(SCc2ccc(C(=O)NC(C)CC)cc2)n1
InChIInChI=1S/C22H27ClN4OS/c1-5-12-27(13-6-2)20-14-19(23)25-22(26-20)29-15-17-8-10-18(11-9-17)21(28)24-16(4)7-3/h5-6,8-11,14,16H,1-2,7,12-13,15H2,3-4H3,(H,24,28)
InChIKeyODBXZGRLYXRZRH-UHFFFAOYSA-N
MW431.01 g/mol
LogP5.13
Rot. Bonds11

About 4-[[4-[bis(prop-2-enyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-butan-2-ylbenzamide

4-[[4-[bis(prop-2-enyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-butan-2-ylbenzamide (PubChem CID 3292001) has the molecular formula C22H27ClN4OS and a molecular weight of 431.01 g/mol. Its IUPAC name is 4-[[4-[bis(prop-2-enyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-butan-2-ylbenzamide.

Molecular Properties

Compound Name4-[[4-[bis(prop-2-enyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-butan-2-ylbenzamide
PubChem CID3292001
Molecular FormulaC22H27ClN4OS
Molecular Weight431.01 g/mol
Exact Mass430.16
IUPAC Name4-[[4-[bis(prop-2-enyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-butan-2-ylbenzamide
SMILESC=CCN(CC=C)c1cc(Cl)nc(SCc2ccc(C(=O)NC(C)CC)cc2)n1
InChIInChI=1S/C22H27ClN4OS/c1-5-12-27(13-6-2)20-14-19(23)25-22(26-20)29-15-17-8-10-18(11-9-17)21(28)24-16(4)7-3/h5-6,8-11,14,16H,1-2,7,12-13,15H2,3-4H3,(H,24,28)
InChIKeyODBXZGRLYXRZRH-UHFFFAOYSA-N
XLogP5.13
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.01
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[[4-[bis(prop-2-enyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-hexylbenzamide
CID 3907363
4-[[4-[bis(prop-2-enyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-(2-piperidin-1-ylethyl)benzamide
CID 4010736
3-[[4-[bis(prop-2-enyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-(1-phenylethyl)benzamide
CID 3966326
4-[[4-chloro-6-[methyl(propyl)amino]pyrimidin-2-yl]sulfanylmethyl]-N-[(2S)-3-methylbutan-2-yl]benzamide
CID 7236869
4-[[4-[bis(prop-2-enyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-(2-pyridin-2-ylethyl)benzamide
CID 42764565
3-[[4-[benzyl-[2-(dimethylamino)ethyl]amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-butan-2-ylbenzamide
CID 4301235
4-[[4-chloro-6-(diethylamino)pyrimidin-2-yl]sulfanylmethyl]-N-(3-methoxypropyl)benzamide
CID 42754391
4-[[4-chloro-6-[methyl(propyl)amino]pyrimidin-2-yl]sulfanylmethyl]-N-(3-methylbutyl)benzamide
CID 42754498
4-[[4-chloro-6-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]pyrimidin-2-yl]sulfanylmethyl]-N-(3-methylbutan-2-yl)benzamide
CID 3635080
4-[[4-[benzyl(methyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-(1,2-diphenylethyl)benzamide
CID 42754471
2-amino-N-butan-2-yl-6-chloropyridine-4-carboxamide
CID 62155359
N-butan-2-yl-4-[[5-(4-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide
CID 42810659

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[bis(prop-2-enyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-butan-2-ylbenzamide?
The IUPAC name of 4-[[4-[bis(prop-2-enyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-butan-2-ylbenzamide (CID 3292001) is 4-[[4-[bis(prop-2-enyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-butan-2-ylbenzamide.
What is the SMILES notation for 4-[[4-[bis(prop-2-enyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-butan-2-ylbenzamide?
The canonical SMILES for 4-[[4-[bis(prop-2-enyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-butan-2-ylbenzamide is C=CCN(CC=C)c1cc(Cl)nc(SCc2ccc(C(=O)NC(C)CC)cc2)n1.
What is the InChIKey of 4-[[4-[bis(prop-2-enyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-butan-2-ylbenzamide?
The InChIKey is ODBXZGRLYXRZRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN4OS/c1-5-12-27(13-6-2)20-14-19(23)25-22(26-20)29-15-17-8-10-18(11-9-17)21(28)24-16(4)7-3/h5-6,8-11,14,16H,1-2,7,12-13,15H2,3-4H3,(H,24,28).
What are the key properties of 4-[[4-[bis(prop-2-enyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-butan-2-ylbenzamide?
4-[[4-[bis(prop-2-enyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-butan-2-ylbenzamide has a molecular weight of 431.01 g/mol, XLogP of 5.13, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[bis(prop-2-enyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-butan-2-ylbenzamide is sourced from PubChem (CID 3292001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).