[3-[[4-(butan-2-ylamino)-5-carbamoylpyrimidin-2-yl]amino]phenyl] methanesulfonate

C16H21N5O4S — CID 71554052

IUPAC[3-[[4-(butan-2-ylamino)-5-carbamoylpyrimidin-2-yl]amino]phenyl] methanesulfonate
SMILESCCC(C)Nc1nc(Nc2cccc(OS(C)(=O)=O)c2)ncc1C(N)=O
InChIInChI=1S/C16H21N5O4S/c1-4-10(2)19-15-13(14(17)22)9-18-16(21-15)20-11-6-5-7-12(8-11)25-26(3,23)24/h5-10H,4H2,1-3H3,(H2,17,22)(H2,18,19,20,21)
InChIKeyLKBHWVRLTNQEPM-UHFFFAOYSA-N
MW379.44 g/mol
LogP1.87
Rot. Bonds8

About [3-[[4-(butan-2-ylamino)-5-carbamoylpyrimidin-2-yl]amino]phenyl] methanesulfonate

[3-[[4-(butan-2-ylamino)-5-carbamoylpyrimidin-2-yl]amino]phenyl] methanesulfonate (PubChem CID 71554052) has the molecular formula C16H21N5O4S and a molecular weight of 379.44 g/mol. Its IUPAC name is [3-[[4-(butan-2-ylamino)-5-carbamoylpyrimidin-2-yl]amino]phenyl] methanesulfonate.

Molecular Properties

Compound Name[3-[[4-(butan-2-ylamino)-5-carbamoylpyrimidin-2-yl]amino]phenyl] methanesulfonate
PubChem CID71554052
Molecular FormulaC16H21N5O4S
Molecular Weight379.44 g/mol
Exact Mass379.13
IUPAC Name[3-[[4-(butan-2-ylamino)-5-carbamoylpyrimidin-2-yl]amino]phenyl] methanesulfonate
SMILESCCC(C)Nc1nc(Nc2cccc(OS(C)(=O)=O)c2)ncc1C(N)=O
InChIInChI=1S/C16H21N5O4S/c1-4-10(2)19-15-13(14(17)22)9-18-16(21-15)20-11-6-5-7-12(8-11)25-26(3,23)24/h5-10H,4H2,1-3H3,(H2,17,22)(H2,18,19,20,21)
InChIKeyLKBHWVRLTNQEPM-UHFFFAOYSA-N
XLogP1.87
TPSA136.30 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.44
LogP ≤ 51.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[4-[[5-carbamoyl-4-[[(2R)-3-methylbutan-2-yl]amino]pyrimidin-2-yl]amino]-2-hydroxyphenyl] methanesulfonate
CID 71554313
[2-acetamido-4-[[5-carbamoyl-4-[[(1R)-1-phenylethyl]amino]pyrimidin-2-yl]amino]phenyl] methanesulfonate
CID 71553524
2-[3-(methylamino)anilino]-4-[[(1R)-1-phenylethyl]amino]pyrimidine-5-carboxamide
CID 70832990
[4-[[5-carbamoyl-4-[[(2R)-3-methylbutan-2-yl]amino]pyrimidin-2-yl]amino]-2-(piperidine-1-carbonyl)phenyl] methanesulfonate
CID 71554573
[5-[[5-carbamoyl-4-[[(2R)-3-methylbutan-2-yl]amino]pyrimidin-2-yl]amino]-2-(morpholine-4-carbonyl)phenyl] methanesulfonate
CID 71553869
4-(3-methoxyanilino)-2-(3,4,5-trimethoxyanilino)pyrimidine-5-carboxamide
CID 59145704
2-(2-aminoethylamino)-4-(3-methoxyanilino)pyrimidine-5-carboxamide
CID 15458392
4-anilino-2-(3-methylanilino)pyrimidine-5-carboxamide
CID 66576719
[5-[[5-carbamoyl-4-(3-methylbutan-2-ylamino)pyrimidin-2-yl]amino]-2-[cyclopropyl-[(2,3-dimethylphenyl)methyl]carbamoyl]phenyl] methanesulfonate
CID 78109762
2-[3-(hydroxymethyl)anilino]-4-(3-methylanilino)pyrimidine-5-carboxamide
CID 44540634
2-(3-acetamidoanilino)-4-[[(2S)-2-phenylpropyl]amino]pyrimidine-5-carboxamide
CID 66841229
ethyl N-[[3-[[4-[[(2R)-1-hydroxypropan-2-yl]amino]-5-iodopyrimidin-2-yl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate
CID 59550866

Frequently Asked Questions

What is the IUPAC name of [3-[[4-(butan-2-ylamino)-5-carbamoylpyrimidin-2-yl]amino]phenyl] methanesulfonate?
The IUPAC name of [3-[[4-(butan-2-ylamino)-5-carbamoylpyrimidin-2-yl]amino]phenyl] methanesulfonate (CID 71554052) is [3-[[4-(butan-2-ylamino)-5-carbamoylpyrimidin-2-yl]amino]phenyl] methanesulfonate.
What is the SMILES notation for [3-[[4-(butan-2-ylamino)-5-carbamoylpyrimidin-2-yl]amino]phenyl] methanesulfonate?
The canonical SMILES for [3-[[4-(butan-2-ylamino)-5-carbamoylpyrimidin-2-yl]amino]phenyl] methanesulfonate is CCC(C)Nc1nc(Nc2cccc(OS(C)(=O)=O)c2)ncc1C(N)=O.
What is the InChIKey of [3-[[4-(butan-2-ylamino)-5-carbamoylpyrimidin-2-yl]amino]phenyl] methanesulfonate?
The InChIKey is LKBHWVRLTNQEPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O4S/c1-4-10(2)19-15-13(14(17)22)9-18-16(21-15)20-11-6-5-7-12(8-11)25-26(3,23)24/h5-10H,4H2,1-3H3,(H2,17,22)(H2,18,19,20,21).
What are the key properties of [3-[[4-(butan-2-ylamino)-5-carbamoylpyrimidin-2-yl]amino]phenyl] methanesulfonate?
[3-[[4-(butan-2-ylamino)-5-carbamoylpyrimidin-2-yl]amino]phenyl] methanesulfonate has a molecular weight of 379.44 g/mol, XLogP of 1.87, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[4-(butan-2-ylamino)-5-carbamoylpyrimidin-2-yl]amino]phenyl] methanesulfonate is sourced from PubChem (CID 71554052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).