4-(benzimidazol-1-yl)-N-[3-[(Z)-prop-1-enyl]sulfanylbut-3-en-2-yl]pyrimidin-2-amine;molecular hydrogen

C18H21N5S — CID 142035716

IUPAC4-(benzimidazol-1-yl)-N-[3-[(Z)-prop-1-enyl]sulfanylbut-3-en-2-yl]pyrimidin-2-amine;molecular hydrogen
SMILESC=C(S/C=C\C)C(C)Nc1nccc(-n2cnc3ccccc32)n1.[H][H]
InChIInChI=1S/C18H19N5S.H2/c1-4-11-24-14(3)13(2)21-18-19-10-9-17(22-18)23-12-20-15-7-5-6-8-16(15)23;/h4-13H,3H2,1-2H3,(H,19,21,22);1H/b11-4-;
InChIKeyKCRNPHACTUVCKZ-ZIGUPTIOSA-N
MW339.47 g/mol
LogP4.64
Rot. Bonds6

About 4-(benzimidazol-1-yl)-N-[3-[(Z)-prop-1-enyl]sulfanylbut-3-en-2-yl]pyrimidin-2-amine;molecular hydrogen

4-(benzimidazol-1-yl)-N-[3-[(Z)-prop-1-enyl]sulfanylbut-3-en-2-yl]pyrimidin-2-amine;molecular hydrogen (PubChem CID 142035716) has the molecular formula C18H21N5S and a molecular weight of 339.47 g/mol. Its IUPAC name is 4-(benzimidazol-1-yl)-N-[3-[(Z)-prop-1-enyl]sulfanylbut-3-en-2-yl]pyrimidin-2-amine;molecular hydrogen.

Molecular Properties

Compound Name4-(benzimidazol-1-yl)-N-[3-[(Z)-prop-1-enyl]sulfanylbut-3-en-2-yl]pyrimidin-2-amine;molecular hydrogen
PubChem CID142035716
Molecular FormulaC18H21N5S
Molecular Weight339.47 g/mol
Exact Mass339.15
IUPAC Name4-(benzimidazol-1-yl)-N-[3-[(Z)-prop-1-enyl]sulfanylbut-3-en-2-yl]pyrimidin-2-amine;molecular hydrogen
SMILESC=C(S/C=C\C)C(C)Nc1nccc(-n2cnc3ccccc32)n1.[H][H]
InChIInChI=1S/C18H19N5S.H2/c1-4-11-24-14(3)13(2)21-18-19-10-9-17(22-18)23-12-20-15-7-5-6-8-16(15)23;/h4-13H,3H2,1-2H3,(H,19,21,22);1H/b11-4-;
InChIKeyKCRNPHACTUVCKZ-ZIGUPTIOSA-N
XLogP4.64
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.47
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-(benzimidazol-1-yl)-N-[1-(furan-2-yl)ethyl]pyrimidin-2-amine;molecular hydrogen
CID 142035804
4-(benzimidazol-1-yl)-N-ethylpyrimidin-2-amine
CID 80854162
4-(benzimidazol-1-yl)-N-prop-2-enylpyrimidin-2-amine
CID 70003536
4-(benzimidazol-1-yl)-N-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]pyrimidin-2-amine
CID 18342873
1-[3-[1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]piperidin-1-yl]ethanone
CID 70248883
4-(benzimidazol-1-yl)-N-[1-(5-nitrothiophen-2-yl)ethyl]pyrimidin-2-amine
CID 18375929
1-(2-methylpyrimidin-4-yl)benzimidazole
CID 112695167
tert-butyl 5-[1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]imidazole-1-carboxylate
CID 18375828
4-(benzimidazol-1-yl)-N-[(4-methylphenyl)methyl]pyrimidin-2-amine
CID 18375779
propan-2-yl 3-[1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]piperidine-1-carboxylate
CID 18332623
N-(1-phenylethyl)-4-[5-(6-phenylpyridazin-3-yl)benzimidazol-1-yl]pyrimidin-2-amine
CID 18375700
1-(2-methylsulfonylpyrimidin-4-yl)benzimidazole
CID 15549640

Frequently Asked Questions

What is the IUPAC name of 4-(benzimidazol-1-yl)-N-[3-[(Z)-prop-1-enyl]sulfanylbut-3-en-2-yl]pyrimidin-2-amine;molecular hydrogen?
The IUPAC name of 4-(benzimidazol-1-yl)-N-[3-[(Z)-prop-1-enyl]sulfanylbut-3-en-2-yl]pyrimidin-2-amine;molecular hydrogen (CID 142035716) is 4-(benzimidazol-1-yl)-N-[3-[(Z)-prop-1-enyl]sulfanylbut-3-en-2-yl]pyrimidin-2-amine;molecular hydrogen.
What is the SMILES notation for 4-(benzimidazol-1-yl)-N-[3-[(Z)-prop-1-enyl]sulfanylbut-3-en-2-yl]pyrimidin-2-amine;molecular hydrogen?
The canonical SMILES for 4-(benzimidazol-1-yl)-N-[3-[(Z)-prop-1-enyl]sulfanylbut-3-en-2-yl]pyrimidin-2-amine;molecular hydrogen is C=C(S/C=C\C)C(C)Nc1nccc(-n2cnc3ccccc32)n1.[H][H].
What is the InChIKey of 4-(benzimidazol-1-yl)-N-[3-[(Z)-prop-1-enyl]sulfanylbut-3-en-2-yl]pyrimidin-2-amine;molecular hydrogen?
The InChIKey is KCRNPHACTUVCKZ-ZIGUPTIOSA-N. The full InChI is InChI=1S/C18H19N5S.H2/c1-4-11-24-14(3)13(2)21-18-19-10-9-17(22-18)23-12-20-15-7-5-6-8-16(15)23;/h4-13H,3H2,1-2H3,(H,19,21,22);1H/b11-4-;.
What are the key properties of 4-(benzimidazol-1-yl)-N-[3-[(Z)-prop-1-enyl]sulfanylbut-3-en-2-yl]pyrimidin-2-amine;molecular hydrogen?
4-(benzimidazol-1-yl)-N-[3-[(Z)-prop-1-enyl]sulfanylbut-3-en-2-yl]pyrimidin-2-amine;molecular hydrogen has a molecular weight of 339.47 g/mol, XLogP of 4.64, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzimidazol-1-yl)-N-[3-[(Z)-prop-1-enyl]sulfanylbut-3-en-2-yl]pyrimidin-2-amine;molecular hydrogen is sourced from PubChem (CID 142035716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).