6-[2-[(C,N-dimethylcarbonimidoyl)amino]ethylamino]-N-[1-(5-formyl-1,3-thiazol-2-yl)ethyl]pyrimidine-4-carboxamide

C16H21N7O2S — CID 129091281

IUPAC6-[2-[(C,N-dimethylcarbonimidoyl)amino]ethylamino]-N-[1-(5-formyl-1,3-thiazol-2-yl)ethyl]pyrimidine-4-carboxamide
SMILESC/N=C(\C)NCCNc1cc(C(=O)NC(C)c2ncc(C=O)s2)ncn1
InChIInChI=1S/C16H21N7O2S/c1-10(16-20-7-12(8-24)26-16)23-15(25)13-6-14(22-9-21-13)19-5-4-18-11(2)17-3/h6-10H,4-5H2,1-3H3,(H,17,18)(H,23,25)(H,19,21,22)
InChIKeyXPYZCBDKOXTOBS-UHFFFAOYSA-N
MW375.46 g/mol
LogP1.29
Rot. Bonds8

About 6-[2-[(C,N-dimethylcarbonimidoyl)amino]ethylamino]-N-[1-(5-formyl-1,3-thiazol-2-yl)ethyl]pyrimidine-4-carboxamide

6-[2-[(C,N-dimethylcarbonimidoyl)amino]ethylamino]-N-[1-(5-formyl-1,3-thiazol-2-yl)ethyl]pyrimidine-4-carboxamide (PubChem CID 129091281) has the molecular formula C16H21N7O2S and a molecular weight of 375.46 g/mol. Its IUPAC name is 6-[2-[(C,N-dimethylcarbonimidoyl)amino]ethylamino]-N-[1-(5-formyl-1,3-thiazol-2-yl)ethyl]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name6-[2-[(C,N-dimethylcarbonimidoyl)amino]ethylamino]-N-[1-(5-formyl-1,3-thiazol-2-yl)ethyl]pyrimidine-4-carboxamide
PubChem CID129091281
Molecular FormulaC16H21N7O2S
Molecular Weight375.46 g/mol
Exact Mass375.15
IUPAC Name6-[2-[(C,N-dimethylcarbonimidoyl)amino]ethylamino]-N-[1-(5-formyl-1,3-thiazol-2-yl)ethyl]pyrimidine-4-carboxamide
SMILESC/N=C(\C)NCCNc1cc(C(=O)NC(C)c2ncc(C=O)s2)ncn1
InChIInChI=1S/C16H21N7O2S/c1-10(16-20-7-12(8-24)26-16)23-15(25)13-6-14(22-9-21-13)19-5-4-18-11(2)17-3/h6-10H,4-5H2,1-3H3,(H,17,18)(H,23,25)(H,19,21,22)
InChIKeyXPYZCBDKOXTOBS-UHFFFAOYSA-N
XLogP1.29
TPSA121.26 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.46
LogP ≤ 51.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[2-[(C,N-dimethylcarbonimidoyl)amino]ethylamino]-N-[1-(5-formyl-1,3-thiazol-2-yl)ethyl]pyrimidine-4-carboxamide?
The IUPAC name of 6-[2-[(C,N-dimethylcarbonimidoyl)amino]ethylamino]-N-[1-(5-formyl-1,3-thiazol-2-yl)ethyl]pyrimidine-4-carboxamide (CID 129091281) is 6-[2-[(C,N-dimethylcarbonimidoyl)amino]ethylamino]-N-[1-(5-formyl-1,3-thiazol-2-yl)ethyl]pyrimidine-4-carboxamide.
What is the SMILES notation for 6-[2-[(C,N-dimethylcarbonimidoyl)amino]ethylamino]-N-[1-(5-formyl-1,3-thiazol-2-yl)ethyl]pyrimidine-4-carboxamide?
The canonical SMILES for 6-[2-[(C,N-dimethylcarbonimidoyl)amino]ethylamino]-N-[1-(5-formyl-1,3-thiazol-2-yl)ethyl]pyrimidine-4-carboxamide is C/N=C(\C)NCCNc1cc(C(=O)NC(C)c2ncc(C=O)s2)ncn1.
What is the InChIKey of 6-[2-[(C,N-dimethylcarbonimidoyl)amino]ethylamino]-N-[1-(5-formyl-1,3-thiazol-2-yl)ethyl]pyrimidine-4-carboxamide?
The InChIKey is XPYZCBDKOXTOBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N7O2S/c1-10(16-20-7-12(8-24)26-16)23-15(25)13-6-14(22-9-21-13)19-5-4-18-11(2)17-3/h6-10H,4-5H2,1-3H3,(H,17,18)(H,23,25)(H,19,21,22).
What are the key properties of 6-[2-[(C,N-dimethylcarbonimidoyl)amino]ethylamino]-N-[1-(5-formyl-1,3-thiazol-2-yl)ethyl]pyrimidine-4-carboxamide?
6-[2-[(C,N-dimethylcarbonimidoyl)amino]ethylamino]-N-[1-(5-formyl-1,3-thiazol-2-yl)ethyl]pyrimidine-4-carboxamide has a molecular weight of 375.46 g/mol, XLogP of 1.29, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[(C,N-dimethylcarbonimidoyl)amino]ethylamino]-N-[1-(5-formyl-1,3-thiazol-2-yl)ethyl]pyrimidine-4-carboxamide is sourced from PubChem (CID 129091281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).