4-(benzylamino)-2-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanilino]pyrimidine-5-carboxamide

C24H27N5O7 — CID 67388600

IUPAC4-(benzylamino)-2-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanilino]pyrimidine-5-carboxamide
SMILESNC(=O)c1cnc(Nc2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2)nc1NCc1ccccc1
InChIInChI=1S/C24H27N5O7/c25-21(34)16-11-27-24(29-22(16)26-10-13-4-2-1-3-5-13)28-14-6-8-15(9-7-14)35-23-20(33)19(32)18(31)17(12-30)36-23/h1-9,11,17-20,23,30-33H,10,12H2,(H2,25,34)(H2,26,27,28,29)/t17-,18-,19+,20-,23-/m1/s1
InChIKeyQHXMXRKJKCUNSI-DUXQTRJFSA-N
MW497.51 g/mol
LogP0.11
Rot. Bonds9

About 4-(benzylamino)-2-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanilino]pyrimidine-5-carboxamide

4-(benzylamino)-2-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanilino]pyrimidine-5-carboxamide (PubChem CID 67388600) has the molecular formula C24H27N5O7 and a molecular weight of 497.51 g/mol. Its IUPAC name is 4-(benzylamino)-2-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanilino]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-(benzylamino)-2-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanilino]pyrimidine-5-carboxamide
PubChem CID67388600
Molecular FormulaC24H27N5O7
Molecular Weight497.51 g/mol
Exact Mass497.19
IUPAC Name4-(benzylamino)-2-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanilino]pyrimidine-5-carboxamide
SMILESNC(=O)c1cnc(Nc2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2)nc1NCc1ccccc1
InChIInChI=1S/C24H27N5O7/c25-21(34)16-11-27-24(29-22(16)26-10-13-4-2-1-3-5-13)28-14-6-8-15(9-7-14)35-23-20(33)19(32)18(31)17(12-30)36-23/h1-9,11,17-20,23,30-33H,10,12H2,(H2,25,34)(H2,26,27,28,29)/t17-,18-,19+,20-,23-/m1/s1
InChIKeyQHXMXRKJKCUNSI-DUXQTRJFSA-N
XLogP0.11
TPSA192.31 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500497.51
LogP ≤ 50.11
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

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Related Compounds

4-(benzylamino)-2-[3-(carbamoylamino)anilino]pyrimidine-5-carboxamide
CID 58098627
(2R,3S,4S)-2-(hydroxymethyl)-5-phenoxyoxolane-3,4-diol
CID 70003357
4-(benzylamino)-2-[4-[(2S)-2-(methylcarbamoyl)piperidin-1-yl]anilino]pyrimidine-5-carboxamide
CID 58014829
N-(2-phenylethyl)-4-[(2R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzamide
CID 68562240
2-(hydroxymethyl)-6-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]oxane-3,4,5-triol;methane
CID 159395031
1,3-bis[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]thiourea
CID 101044992
N-[4-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enamide
CID 67135520
4-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoic acid
CID 51694320
benzyl 2-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate
CID 177417595
4-[(4-anilino-5-carbamoylpyrimidin-2-yl)amino]benzoic acid
CID 143285070
3-[4-[(2S,3S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propanoic acid
CID 174028306
1-[2-hydroxy-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2-phenylethanone
CID 7514105

Frequently Asked Questions

What is the IUPAC name of 4-(benzylamino)-2-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanilino]pyrimidine-5-carboxamide?
The IUPAC name of 4-(benzylamino)-2-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanilino]pyrimidine-5-carboxamide (CID 67388600) is 4-(benzylamino)-2-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanilino]pyrimidine-5-carboxamide.
What is the SMILES notation for 4-(benzylamino)-2-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanilino]pyrimidine-5-carboxamide?
The canonical SMILES for 4-(benzylamino)-2-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanilino]pyrimidine-5-carboxamide is NC(=O)c1cnc(Nc2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2)nc1NCc1ccccc1.
What is the InChIKey of 4-(benzylamino)-2-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanilino]pyrimidine-5-carboxamide?
The InChIKey is QHXMXRKJKCUNSI-DUXQTRJFSA-N. The full InChI is InChI=1S/C24H27N5O7/c25-21(34)16-11-27-24(29-22(16)26-10-13-4-2-1-3-5-13)28-14-6-8-15(9-7-14)35-23-20(33)19(32)18(31)17(12-30)36-23/h1-9,11,17-20,23,30-33H,10,12H2,(H2,25,34)(H2,26,27,28,29)/t17-,18-,19+,20-,23-/m1/s1.
What are the key properties of 4-(benzylamino)-2-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanilino]pyrimidine-5-carboxamide?
4-(benzylamino)-2-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanilino]pyrimidine-5-carboxamide has a molecular weight of 497.51 g/mol, XLogP of 0.11, 9 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzylamino)-2-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanilino]pyrimidine-5-carboxamide is sourced from PubChem (CID 67388600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).