3-[2-[(1-pyrimidin-5-ylcyclopropyl)amino]pyrimidine-5-carbonyl]benzamide

C19H16N6O2 — CID 134539199

IUPAC3-[2-[(1-pyrimidin-5-ylcyclopropyl)amino]pyrimidine-5-carbonyl]benzamide
SMILESNC(=O)c1cccc(C(=O)c2cnc(NC3(c4cncnc4)CC3)nc2)c1
InChIInChI=1S/C19H16N6O2/c20-17(27)13-3-1-2-12(6-13)16(26)14-7-23-18(24-8-14)25-19(4-5-19)15-9-21-11-22-10-15/h1-3,6-11H,4-5H2,(H2,20,27)(H,23,24,25)
InChIKeyTYMRHSNFPSODQA-UHFFFAOYSA-N
MW360.38 g/mol
LogP1.70
Rot. Bonds6

About 3-[2-[(1-pyrimidin-5-ylcyclopropyl)amino]pyrimidine-5-carbonyl]benzamide

3-[2-[(1-pyrimidin-5-ylcyclopropyl)amino]pyrimidine-5-carbonyl]benzamide (PubChem CID 134539199) has the molecular formula C19H16N6O2 and a molecular weight of 360.38 g/mol. Its IUPAC name is 3-[2-[(1-pyrimidin-5-ylcyclopropyl)amino]pyrimidine-5-carbonyl]benzamide.

Molecular Properties

Compound Name3-[2-[(1-pyrimidin-5-ylcyclopropyl)amino]pyrimidine-5-carbonyl]benzamide
PubChem CID134539199
Molecular FormulaC19H16N6O2
Molecular Weight360.38 g/mol
Exact Mass360.13
IUPAC Name3-[2-[(1-pyrimidin-5-ylcyclopropyl)amino]pyrimidine-5-carbonyl]benzamide
SMILESNC(=O)c1cccc(C(=O)c2cnc(NC3(c4cncnc4)CC3)nc2)c1
InChIInChI=1S/C19H16N6O2/c20-17(27)13-3-1-2-12(6-13)16(26)14-7-23-18(24-8-14)25-19(4-5-19)15-9-21-11-22-10-15/h1-3,6-11H,4-5H2,(H2,20,27)(H,23,24,25)
InChIKeyTYMRHSNFPSODQA-UHFFFAOYSA-N
XLogP1.70
TPSA123.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.38
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(1-pyrimidin-5-ylcyclopropyl)amino]pyrimidine-5-carbonyl]benzamide?
The IUPAC name of 3-[2-[(1-pyrimidin-5-ylcyclopropyl)amino]pyrimidine-5-carbonyl]benzamide (CID 134539199) is 3-[2-[(1-pyrimidin-5-ylcyclopropyl)amino]pyrimidine-5-carbonyl]benzamide.
What is the SMILES notation for 3-[2-[(1-pyrimidin-5-ylcyclopropyl)amino]pyrimidine-5-carbonyl]benzamide?
The canonical SMILES for 3-[2-[(1-pyrimidin-5-ylcyclopropyl)amino]pyrimidine-5-carbonyl]benzamide is NC(=O)c1cccc(C(=O)c2cnc(NC3(c4cncnc4)CC3)nc2)c1.
What is the InChIKey of 3-[2-[(1-pyrimidin-5-ylcyclopropyl)amino]pyrimidine-5-carbonyl]benzamide?
The InChIKey is TYMRHSNFPSODQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N6O2/c20-17(27)13-3-1-2-12(6-13)16(26)14-7-23-18(24-8-14)25-19(4-5-19)15-9-21-11-22-10-15/h1-3,6-11H,4-5H2,(H2,20,27)(H,23,24,25).
What are the key properties of 3-[2-[(1-pyrimidin-5-ylcyclopropyl)amino]pyrimidine-5-carbonyl]benzamide?
3-[2-[(1-pyrimidin-5-ylcyclopropyl)amino]pyrimidine-5-carbonyl]benzamide has a molecular weight of 360.38 g/mol, XLogP of 1.70, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(1-pyrimidin-5-ylcyclopropyl)amino]pyrimidine-5-carbonyl]benzamide is sourced from PubChem (CID 134539199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).