2-imino-N-[6-[4-[(2-phenylacetyl)carbamothioylamino]anilino]pyrimidin-4-yl]pentanamide

C24H25N7O2S — CID 174515002

IUPAC2-imino-N-[6-[4-[(2-phenylacetyl)carbamothioylamino]anilino]pyrimidin-4-yl]pentanamide
SMILES[H]/N=C(\CCC)C(=O)Nc1cc(Nc2ccc(NC(=S)NC(=O)Cc3ccccc3)cc2)ncn1
InChIInChI=1S/C24H25N7O2S/c1-2-6-19(25)23(33)30-21-14-20(26-15-27-21)28-17-9-11-18(12-10-17)29-24(34)31-22(32)13-16-7-4-3-5-8-16/h3-5,7-12,14-15,25H,2,6,13H2,1H3,(H2,29,31,32,34)(H2,26,27,28,30,33)/b25-19+
InChIKeyDIABQUDFBOSYFW-NCELDCMTSA-N
MW475.58 g/mol
LogP4.03
Rot. Bonds9

About 2-imino-N-[6-[4-[(2-phenylacetyl)carbamothioylamino]anilino]pyrimidin-4-yl]pentanamide

2-imino-N-[6-[4-[(2-phenylacetyl)carbamothioylamino]anilino]pyrimidin-4-yl]pentanamide (PubChem CID 174515002) has the molecular formula C24H25N7O2S and a molecular weight of 475.58 g/mol. Its IUPAC name is 2-imino-N-[6-[4-[(2-phenylacetyl)carbamothioylamino]anilino]pyrimidin-4-yl]pentanamide.

Molecular Properties

Compound Name2-imino-N-[6-[4-[(2-phenylacetyl)carbamothioylamino]anilino]pyrimidin-4-yl]pentanamide
PubChem CID174515002
Molecular FormulaC24H25N7O2S
Molecular Weight475.58 g/mol
Exact Mass475.18
IUPAC Name2-imino-N-[6-[4-[(2-phenylacetyl)carbamothioylamino]anilino]pyrimidin-4-yl]pentanamide
SMILES[H]/N=C(\CCC)C(=O)Nc1cc(Nc2ccc(NC(=S)NC(=O)Cc3ccccc3)cc2)ncn1
InChIInChI=1S/C24H25N7O2S/c1-2-6-19(25)23(33)30-21-14-20(26-15-27-21)28-17-9-11-18(12-10-17)29-24(34)31-22(32)13-16-7-4-3-5-8-16/h3-5,7-12,14-15,25H,2,6,13H2,1H3,(H2,29,31,32,34)(H2,26,27,28,30,33)/b25-19+
InChIKeyDIABQUDFBOSYFW-NCELDCMTSA-N
XLogP4.03
TPSA131.89 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.58
LogP ≤ 54.03
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[6-(4-aminoanilino)pyrimidin-4-yl]-2-iminopentanamide
CID 174500716
N-[(4-anilinophenyl)carbamothioyl]butanamide
CID 916622
N-[(4-hydroxyphenyl)carbamothioyl]-2-phenylacetamide
CID 916513
N-[(4-anilinophenyl)carbamothioyl]hexanamide
CID 4954014
4-[(2-phenylacetyl)carbamothioylamino]benzamide
CID 916512
N-[4-[[6-(2-phenylethylamino)pyrimidin-4-yl]amino]phenyl]acetamide
CID 112861123
2-(4-fluorophenyl)-N-[4-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]acetamide
CID 122315816
2-(4-chlorophenyl)-N-[4-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]acetamide
CID 122315807
N-[4-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]phenyl]-2-phenylacetamide
CID 121073957
2-phenylmethoxy-N-[4-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]acetamide
CID 122316019
N-[[3-(hydroxymethyl)phenyl]carbamothioyl]-2-phenylacetamide
CID 3305913
N-[(4-acetamidophenyl)carbamothioyl]-3-phenylpropanamide
CID 916922

Frequently Asked Questions

What is the IUPAC name of 2-imino-N-[6-[4-[(2-phenylacetyl)carbamothioylamino]anilino]pyrimidin-4-yl]pentanamide?
The IUPAC name of 2-imino-N-[6-[4-[(2-phenylacetyl)carbamothioylamino]anilino]pyrimidin-4-yl]pentanamide (CID 174515002) is 2-imino-N-[6-[4-[(2-phenylacetyl)carbamothioylamino]anilino]pyrimidin-4-yl]pentanamide.
What is the SMILES notation for 2-imino-N-[6-[4-[(2-phenylacetyl)carbamothioylamino]anilino]pyrimidin-4-yl]pentanamide?
The canonical SMILES for 2-imino-N-[6-[4-[(2-phenylacetyl)carbamothioylamino]anilino]pyrimidin-4-yl]pentanamide is [H]/N=C(\CCC)C(=O)Nc1cc(Nc2ccc(NC(=S)NC(=O)Cc3ccccc3)cc2)ncn1.
What is the InChIKey of 2-imino-N-[6-[4-[(2-phenylacetyl)carbamothioylamino]anilino]pyrimidin-4-yl]pentanamide?
The InChIKey is DIABQUDFBOSYFW-NCELDCMTSA-N. The full InChI is InChI=1S/C24H25N7O2S/c1-2-6-19(25)23(33)30-21-14-20(26-15-27-21)28-17-9-11-18(12-10-17)29-24(34)31-22(32)13-16-7-4-3-5-8-16/h3-5,7-12,14-15,25H,2,6,13H2,1H3,(H2,29,31,32,34)(H2,26,27,28,30,33)/b25-19+.
What are the key properties of 2-imino-N-[6-[4-[(2-phenylacetyl)carbamothioylamino]anilino]pyrimidin-4-yl]pentanamide?
2-imino-N-[6-[4-[(2-phenylacetyl)carbamothioylamino]anilino]pyrimidin-4-yl]pentanamide has a molecular weight of 475.58 g/mol, XLogP of 4.03, 9 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-imino-N-[6-[4-[(2-phenylacetyl)carbamothioylamino]anilino]pyrimidin-4-yl]pentanamide is sourced from PubChem (CID 174515002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).