cis-(1R,2S)-2-methyl-N-[2-[[5-(3-methyl-1,2-oxazol-5-yl)-4-(5-methylthiophen-2-yl)pyrimidin-2-yl]amino]ethyl]cyclopropane-1-carboxamide

C20H23N5O2S — CID 51586139

About cis-(1R,2S)-2-methyl-N-[2-[[5-(3-methyl-1,2-oxazol-5-yl)-4-(5-methylthiophen-2-yl)pyrimidin-2-yl]amino]ethyl]cyclopropane-1-carboxamide

cis-(1R,2S)-2-methyl-N-[2-[[5-(3-methyl-1,2-oxazol-5-yl)-4-(5-methylthiophen-2-yl)pyrimidin-2-yl]amino]ethyl]cyclopropane-1-carboxamide (PubChem CID 51586139) has the molecular formula C20H23N5O2S and a molecular weight of 397.50 g/mol. Its IUPAC name is cis-(1R,2S)-2-methyl-N-[2-[[5-(3-methyl-1,2-oxazol-5-yl)-4-(5-methylthiophen-2-yl)pyrimidin-2-yl]amino]ethyl]cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: cis-(1R,2S)-2-methyl-N-[2-[[5-(3-methyl-1,2-oxazol-5-yl)-4-(5-methylthiophen-2-yl)pyrimidin-2-yl]amino]ethyl]cyclopropane-1-carboxamide
• PubChem CID: 51586139
• Molecular Formula: C20H23N5O2S
• Molecular Weight: 397.50 g/mol
• Exact Mass: 397.16
• IUPAC Name: cis-(1R,2S)-2-methyl-N-[2-[[5-(3-methyl-1,2-oxazol-5-yl)-4-(5-methylthiophen-2-yl)pyrimidin-2-yl]amino]ethyl]cyclopropane-1-carboxamide
• SMILES: Cc1cc(-c2cnc(NCCNC(=O)[C@@H]3C[C@@H]3C)nc2-c2ccc(C)s2)on1
• InChI: InChI=1S/C20H23N5O2S/c1-11-8-14(11)19(26)21-6-7-22-20-23-10-15(16-9-12(2)25-27-16)18(24-20)17-5-4-13(3)28-17/h4-5,9-11,14H,6-8H2,1-3H3,(H,21,26)(H,22,23,24)/t11-,14+/m0/s1
• InChIKey: VNBKYXVGEIGHEY-SMDDNHRTSA-N
• XLogP: 3.66
• TPSA: 92.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	397.50
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-2-methyl-N-[2-[[5-(3-methyl-1,2-oxazol-5-yl)-4-(5-methylthiophen-2-yl)pyrimidin-2-yl]amino]ethyl]cyclopropane-1-carboxamide?

The IUPAC name of cis-(1R,2S)-2-methyl-N-[2-[[5-(3-methyl-1,2-oxazol-5-yl)-4-(5-methylthiophen-2-yl)pyrimidin-2-yl]amino]ethyl]cyclopropane-1-carboxamide (CID 51586139) is cis-(1R,2S)-2-methyl-N-[2-[[5-(3-methyl-1,2-oxazol-5-yl)-4-(5-methylthiophen-2-yl)pyrimidin-2-yl]amino]ethyl]cyclopropane-1-carboxamide.

What is the SMILES notation for cis-(1R,2S)-2-methyl-N-[2-[[5-(3-methyl-1,2-oxazol-5-yl)-4-(5-methylthiophen-2-yl)pyrimidin-2-yl]amino]ethyl]cyclopropane-1-carboxamide?

The canonical SMILES for cis-(1R,2S)-2-methyl-N-[2-[[5-(3-methyl-1,2-oxazol-5-yl)-4-(5-methylthiophen-2-yl)pyrimidin-2-yl]amino]ethyl]cyclopropane-1-carboxamide is Cc1cc(-c2cnc(NCCNC(=O)[C@@H]3C[C@@H]3C)nc2-c2ccc(C)s2)on1.

What is the InChIKey of cis-(1R,2S)-2-methyl-N-[2-[[5-(3-methyl-1,2-oxazol-5-yl)-4-(5-methylthiophen-2-yl)pyrimidin-2-yl]amino]ethyl]cyclopropane-1-carboxamide?

The InChIKey is VNBKYXVGEIGHEY-SMDDNHRTSA-N. The full InChI is InChI=1S/C20H23N5O2S/c1-11-8-14(11)19(26)21-6-7-22-20-23-10-15(16-9-12(2)25-27-16)18(24-20)17-5-4-13(3)28-17/h4-5,9-11,14H,6-8H2,1-3H3,(H,21,26)(H,22,23,24)/t11-,14+/m0/s1.

What are the key properties of cis-(1R,2S)-2-methyl-N-[2-[[5-(3-methyl-1,2-oxazol-5-yl)-4-(5-methylthiophen-2-yl)pyrimidin-2-yl]amino]ethyl]cyclopropane-1-carboxamide?

cis-(1R,2S)-2-methyl-N-[2-[[5-(3-methyl-1,2-oxazol-5-yl)-4-(5-methylthiophen-2-yl)pyrimidin-2-yl]amino]ethyl]cyclopropane-1-carboxamide has a molecular weight of 397.50 g/mol, XLogP of 3.66, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for cis-(1R,2S)-2-methyl-N-[2-[[5-(3-methyl-1,2-oxazol-5-yl)-4-(5-methylthiophen-2-yl)pyrimidin-2-yl]amino]ethyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 51586139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).