N-hydroxy-N-[(2S)-2-[[[4-(4-methylsulfinylphenyl)pyrimidin-2-yl]amino]carbamoyl]heptyl]formamide

C20H27N5O4S — CID 87755869

IUPACN-hydroxy-N-[(2S)-2-[[[4-(4-methylsulfinylphenyl)pyrimidin-2-yl]amino]carbamoyl]heptyl]formamide
SMILESCCCCC[C@@H](CN(O)C=O)C(=O)NNc1nccc(-c2ccc(S(C)=O)cc2)n1
InChIInChI=1S/C20H27N5O4S/c1-3-4-5-6-16(13-25(28)14-26)19(27)23-24-20-21-12-11-18(22-20)15-7-9-17(10-8-15)30(2)29/h7-12,14,16,28H,3-6,13H2,1-2H3,(H,23,27)(H,21,22,24)/t16-,30?/m0/s1
InChIKeyYXAXYLGXDFKKNN-XSTXYMSBSA-N
MW433.53 g/mol
LogP2.37
Rot. Bonds12

About N-hydroxy-N-[(2S)-2-[[[4-(4-methylsulfinylphenyl)pyrimidin-2-yl]amino]carbamoyl]heptyl]formamide

N-hydroxy-N-[(2S)-2-[[[4-(4-methylsulfinylphenyl)pyrimidin-2-yl]amino]carbamoyl]heptyl]formamide (PubChem CID 87755869) has the molecular formula C20H27N5O4S and a molecular weight of 433.53 g/mol. Its IUPAC name is N-hydroxy-N-[(2S)-2-[[[4-(4-methylsulfinylphenyl)pyrimidin-2-yl]amino]carbamoyl]heptyl]formamide.

Molecular Properties

Compound NameN-hydroxy-N-[(2S)-2-[[[4-(4-methylsulfinylphenyl)pyrimidin-2-yl]amino]carbamoyl]heptyl]formamide
PubChem CID87755869
Molecular FormulaC20H27N5O4S
Molecular Weight433.53 g/mol
Exact Mass433.18
IUPAC NameN-hydroxy-N-[(2S)-2-[[[4-(4-methylsulfinylphenyl)pyrimidin-2-yl]amino]carbamoyl]heptyl]formamide
SMILESCCCCC[C@@H](CN(O)C=O)C(=O)NNc1nccc(-c2ccc(S(C)=O)cc2)n1
InChIInChI=1S/C20H27N5O4S/c1-3-4-5-6-16(13-25(28)14-26)19(27)23-24-20-21-12-11-18(22-20)15-7-9-17(10-8-15)30(2)29/h7-12,14,16,28H,3-6,13H2,1-2H3,(H,23,27)(H,21,22,24)/t16-,30?/m0/s1
InChIKeyYXAXYLGXDFKKNN-XSTXYMSBSA-N
XLogP2.37
TPSA124.52 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.53
LogP ≤ 52.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-hydroxy-N-[(2S)-2-[[[4-(4-methylsulfinylphenyl)pyrimidin-2-yl]amino]carbamoyl]heptyl]formamide?
The IUPAC name of N-hydroxy-N-[(2S)-2-[[[4-(4-methylsulfinylphenyl)pyrimidin-2-yl]amino]carbamoyl]heptyl]formamide (CID 87755869) is N-hydroxy-N-[(2S)-2-[[[4-(4-methylsulfinylphenyl)pyrimidin-2-yl]amino]carbamoyl]heptyl]formamide.
What is the SMILES notation for N-hydroxy-N-[(2S)-2-[[[4-(4-methylsulfinylphenyl)pyrimidin-2-yl]amino]carbamoyl]heptyl]formamide?
The canonical SMILES for N-hydroxy-N-[(2S)-2-[[[4-(4-methylsulfinylphenyl)pyrimidin-2-yl]amino]carbamoyl]heptyl]formamide is CCCCC[C@@H](CN(O)C=O)C(=O)NNc1nccc(-c2ccc(S(C)=O)cc2)n1.
What is the InChIKey of N-hydroxy-N-[(2S)-2-[[[4-(4-methylsulfinylphenyl)pyrimidin-2-yl]amino]carbamoyl]heptyl]formamide?
The InChIKey is YXAXYLGXDFKKNN-XSTXYMSBSA-N. The full InChI is InChI=1S/C20H27N5O4S/c1-3-4-5-6-16(13-25(28)14-26)19(27)23-24-20-21-12-11-18(22-20)15-7-9-17(10-8-15)30(2)29/h7-12,14,16,28H,3-6,13H2,1-2H3,(H,23,27)(H,21,22,24)/t16-,30?/m0/s1.
What are the key properties of N-hydroxy-N-[(2S)-2-[[[4-(4-methylsulfinylphenyl)pyrimidin-2-yl]amino]carbamoyl]heptyl]formamide?
N-hydroxy-N-[(2S)-2-[[[4-(4-methylsulfinylphenyl)pyrimidin-2-yl]amino]carbamoyl]heptyl]formamide has a molecular weight of 433.53 g/mol, XLogP of 2.37, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-N-[(2S)-2-[[[4-(4-methylsulfinylphenyl)pyrimidin-2-yl]amino]carbamoyl]heptyl]formamide is sourced from PubChem (CID 87755869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).