N-[[2-[2-[(N'-butylcarbamimidoyl)amino]-1,3-thiazol-4-yl]pyrimidin-4-yl]methyl]propanamide

C16H23N7OS — CID 139694748

IUPACN-[[2-[2-[(N'-butylcarbamimidoyl)amino]-1,3-thiazol-4-yl]pyrimidin-4-yl]methyl]propanamide
SMILESCCCC/N=C(\N)Nc1nc(-c2nccc(CNC(=O)CC)n2)cs1
InChIInChI=1S/C16H23N7OS/c1-3-5-7-19-15(17)23-16-22-12(10-25-16)14-18-8-6-11(21-14)9-20-13(24)4-2/h6,8,10H,3-5,7,9H2,1-2H3,(H,20,24)(H3,17,19,22,23)
InChIKeyDEDIQWWVCWZCML-UHFFFAOYSA-N
MW361.48 g/mol
LogP2.15
Rot. Bonds8

About N-[[2-[2-[(N'-butylcarbamimidoyl)amino]-1,3-thiazol-4-yl]pyrimidin-4-yl]methyl]propanamide

N-[[2-[2-[(N'-butylcarbamimidoyl)amino]-1,3-thiazol-4-yl]pyrimidin-4-yl]methyl]propanamide (PubChem CID 139694748) has the molecular formula C16H23N7OS and a molecular weight of 361.48 g/mol. Its IUPAC name is N-[[2-[2-[(N'-butylcarbamimidoyl)amino]-1,3-thiazol-4-yl]pyrimidin-4-yl]methyl]propanamide.

Molecular Properties

Compound NameN-[[2-[2-[(N'-butylcarbamimidoyl)amino]-1,3-thiazol-4-yl]pyrimidin-4-yl]methyl]propanamide
PubChem CID139694748
Molecular FormulaC16H23N7OS
Molecular Weight361.48 g/mol
Exact Mass361.17
IUPAC NameN-[[2-[2-[(N'-butylcarbamimidoyl)amino]-1,3-thiazol-4-yl]pyrimidin-4-yl]methyl]propanamide
SMILESCCCC/N=C(\N)Nc1nc(-c2nccc(CNC(=O)CC)n2)cs1
InChIInChI=1S/C16H23N7OS/c1-3-5-7-19-15(17)23-16-22-12(10-25-16)14-18-8-6-11(21-14)9-20-13(24)4-2/h6,8,10H,3-5,7,9H2,1-2H3,(H,20,24)(H3,17,19,22,23)
InChIKeyDEDIQWWVCWZCML-UHFFFAOYSA-N
XLogP2.15
TPSA118.18 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.48
LogP ≤ 52.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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 N-[[2-[2-[(N'-butylcarbamimidoyl)amino]-1,3-thiazol-4-yl]pyrimidin-4-yl]methyl]propanamide?
The IUPAC name of N-[[2-[2-[(N'-butylcarbamimidoyl)amino]-1,3-thiazol-4-yl]pyrimidin-4-yl]methyl]propanamide (CID 139694748) is N-[[2-[2-[(N'-butylcarbamimidoyl)amino]-1,3-thiazol-4-yl]pyrimidin-4-yl]methyl]propanamide.
What is the SMILES notation for N-[[2-[2-[(N'-butylcarbamimidoyl)amino]-1,3-thiazol-4-yl]pyrimidin-4-yl]methyl]propanamide?
The canonical SMILES for N-[[2-[2-[(N'-butylcarbamimidoyl)amino]-1,3-thiazol-4-yl]pyrimidin-4-yl]methyl]propanamide is CCCC/N=C(\N)Nc1nc(-c2nccc(CNC(=O)CC)n2)cs1.
What is the InChIKey of N-[[2-[2-[(N'-butylcarbamimidoyl)amino]-1,3-thiazol-4-yl]pyrimidin-4-yl]methyl]propanamide?
The InChIKey is DEDIQWWVCWZCML-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N7OS/c1-3-5-7-19-15(17)23-16-22-12(10-25-16)14-18-8-6-11(21-14)9-20-13(24)4-2/h6,8,10H,3-5,7,9H2,1-2H3,(H,20,24)(H3,17,19,22,23).
What are the key properties of N-[[2-[2-[(N'-butylcarbamimidoyl)amino]-1,3-thiazol-4-yl]pyrimidin-4-yl]methyl]propanamide?
N-[[2-[2-[(N'-butylcarbamimidoyl)amino]-1,3-thiazol-4-yl]pyrimidin-4-yl]methyl]propanamide has a molecular weight of 361.48 g/mol, XLogP of 2.15, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[2-[(N'-butylcarbamimidoyl)amino]-1,3-thiazol-4-yl]pyrimidin-4-yl]methyl]propanamide is sourced from PubChem (CID 139694748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).