[[5-cyano-6-(4-methoxyphenyl)-2-propan-2-ylsulfanylpyrimidin-4-yl]amino]urea

C16H18N6O2S — CID 162639364

IUPAC[[5-cyano-6-(4-methoxyphenyl)-2-propan-2-ylsulfanylpyrimidin-4-yl]amino]urea
SMILESCOc1ccc(-c2nc(SC(C)C)nc(NNC(N)=O)c2C#N)cc1
InChIInChI=1S/C16H18N6O2S/c1-9(2)25-16-19-13(10-4-6-11(24-3)7-5-10)12(8-17)14(20-16)21-22-15(18)23/h4-7,9H,1-3H3,(H3,18,22,23)(H,19,20,21)
InChIKeyNJKHSGBMWANJOE-UHFFFAOYSA-N
MW358.43 g/mol
LogP2.52
Rot. Bonds6

About [[5-cyano-6-(4-methoxyphenyl)-2-propan-2-ylsulfanylpyrimidin-4-yl]amino]urea

[[5-cyano-6-(4-methoxyphenyl)-2-propan-2-ylsulfanylpyrimidin-4-yl]amino]urea (PubChem CID 162639364) has the molecular formula C16H18N6O2S and a molecular weight of 358.43 g/mol. Its IUPAC name is [[5-cyano-6-(4-methoxyphenyl)-2-propan-2-ylsulfanylpyrimidin-4-yl]amino]urea.

Molecular Properties

Compound Name[[5-cyano-6-(4-methoxyphenyl)-2-propan-2-ylsulfanylpyrimidin-4-yl]amino]urea
PubChem CID162639364
Molecular FormulaC16H18N6O2S
Molecular Weight358.43 g/mol
Exact Mass358.12
IUPAC Name[[5-cyano-6-(4-methoxyphenyl)-2-propan-2-ylsulfanylpyrimidin-4-yl]amino]urea
SMILESCOc1ccc(-c2nc(SC(C)C)nc(NNC(N)=O)c2C#N)cc1
InChIInChI=1S/C16H18N6O2S/c1-9(2)25-16-19-13(10-4-6-11(24-3)7-5-10)12(8-17)14(20-16)21-22-15(18)23/h4-7,9H,1-3H3,(H3,18,22,23)(H,19,20,21)
InChIKeyNJKHSGBMWANJOE-UHFFFAOYSA-N
XLogP2.52
TPSA125.95 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.43
LogP ≤ 52.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-Hydrazinyl-6-(4-methoxyphenyl)pyrimidine-4-carbonitrile
CID 1414694
[[5-Cyano-2-prop-2-ynylsulfanyl-6-(3,4,5-trimethoxyphenyl)pyrimidin-4-yl]amino]thiourea
CID 87057445
2-Amino-4,6-bis(4-methoxyphenyl)pyrimidine-5-carbonitrile
CID 102495967
4-(4-Methoxyphenyl)-2-methylsulfanyl-6-morpholin-4-ylpyrimidine-5-carbonitrile
CID 35767331
4-(Benzylamino)-2-benzylsulfanyl-6-(4-methoxyphenyl)pyrimidine-5-carbonitrile
CID 71524930
1-[2-Benzylsulfanyl-5-cyano-6-(4-methoxyphenyl)pyrimidin-4-yl]piperidine-4-carboxamide
CID 71524976
2-Butylsulfanyl-4-(4-methoxyphenyl)-6-morpholin-4-ylpyrimidine-5-carbonitrile
CID 71525020
2-Hexylsulfanyl-4-(4-methoxyphenyl)-6-morpholin-4-ylpyrimidine-5-carbonitrile
CID 71525058
4-(4-Methoxyphenyl)-6-morpholin-4-yl-2-prop-2-enylsulfanylpyrimidine-5-carbonitrile
CID 71525059
[[5-Cyano-6-(3-methoxyphenyl)-2-prop-2-ynylsulfanylpyrimidin-4-yl]amino]thiourea
CID 87057537
4-Hydrazinyl-2-[(6-methyl-2-oxochromen-4-yl)methylsulfanyl]-6-phenylpyrimidine-5-carbonitrile
CID 155568863
2-Benzylsulfanyl-4-(4-methoxyphenyl)-6-(2-phenylethylamino)pyrimidine-5-carbonitrile
CID 71524931

Frequently Asked Questions

What is the IUPAC name of [[5-cyano-6-(4-methoxyphenyl)-2-propan-2-ylsulfanylpyrimidin-4-yl]amino]urea?
The IUPAC name of [[5-cyano-6-(4-methoxyphenyl)-2-propan-2-ylsulfanylpyrimidin-4-yl]amino]urea (CID 162639364) is [[5-cyano-6-(4-methoxyphenyl)-2-propan-2-ylsulfanylpyrimidin-4-yl]amino]urea.
What is the SMILES notation for [[5-cyano-6-(4-methoxyphenyl)-2-propan-2-ylsulfanylpyrimidin-4-yl]amino]urea?
The canonical SMILES for [[5-cyano-6-(4-methoxyphenyl)-2-propan-2-ylsulfanylpyrimidin-4-yl]amino]urea is COc1ccc(-c2nc(SC(C)C)nc(NNC(N)=O)c2C#N)cc1.
What is the InChIKey of [[5-cyano-6-(4-methoxyphenyl)-2-propan-2-ylsulfanylpyrimidin-4-yl]amino]urea?
The InChIKey is NJKHSGBMWANJOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N6O2S/c1-9(2)25-16-19-13(10-4-6-11(24-3)7-5-10)12(8-17)14(20-16)21-22-15(18)23/h4-7,9H,1-3H3,(H3,18,22,23)(H,19,20,21).
What are the key properties of [[5-cyano-6-(4-methoxyphenyl)-2-propan-2-ylsulfanylpyrimidin-4-yl]amino]urea?
[[5-cyano-6-(4-methoxyphenyl)-2-propan-2-ylsulfanylpyrimidin-4-yl]amino]urea has a molecular weight of 358.43 g/mol, XLogP of 2.52, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [[5-cyano-6-(4-methoxyphenyl)-2-propan-2-ylsulfanylpyrimidin-4-yl]amino]urea is sourced from PubChem (CID 162639364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).