4-(cyclopropylmethylamino)-2-[[(3S)-3-hydroxy-2,3,4,5-tetrahydro-1,5-benzoxazepin-7-yl]amino]pyrimidine-5-carboxamide;sulfane

C18H24N6O3S — CID 160588197

About 4-(cyclopropylmethylamino)-2-[[(3S)-3-hydroxy-2,3,4,5-tetrahydro-1,5-benzoxazepin-7-yl]amino]pyrimidine-5-carboxamide;sulfane

4-(cyclopropylmethylamino)-2-[[(3S)-3-hydroxy-2,3,4,5-tetrahydro-1,5-benzoxazepin-7-yl]amino]pyrimidine-5-carboxamide;sulfane (PubChem CID 160588197) has the molecular formula C18H24N6O3S and a molecular weight of 404.50 g/mol. Its IUPAC name is 4-(cyclopropylmethylamino)-2-[[(3S)-3-hydroxy-2,3,4,5-tetrahydro-1,5-benzoxazepin-7-yl]amino]pyrimidine-5-carboxamide;sulfane.

Molecular Properties

• Compound Name: 4-(cyclopropylmethylamino)-2-[[(3S)-3-hydroxy-2,3,4,5-tetrahydro-1,5-benzoxazepin-7-yl]amino]pyrimidine-5-carboxamide;sulfane
• PubChem CID: 160588197
• Molecular Formula: C18H24N6O3S
• Molecular Weight: 404.50 g/mol
• Exact Mass: 404.16
• IUPAC Name: 4-(cyclopropylmethylamino)-2-[[(3S)-3-hydroxy-2,3,4,5-tetrahydro-1,5-benzoxazepin-7-yl]amino]pyrimidine-5-carboxamide;sulfane
• SMILES: NC(=O)c1cnc(Nc2ccc3c(c2)NC[C@H](O)CO3)nc1NCC1CC1.S
• InChI: InChI=1S/C18H22N6O3.H2S/c19-16(26)13-8-22-18(24-17(13)21-6-10-1-2-10)23-11-3-4-15-14(5-11)20-7-12(25)9-27-15;/h3-5,8,10,12,20,25H,1-2,6-7,9H2,(H2,19,26)(H2,21,22,23,24);1H2/t12-;/m0./s1
• InChIKey: RCQXHPCFHHHKOY-YDALLXLXSA-N
• XLogP: 1.42
• TPSA: 134.42 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	404.50
LogP ≤ 5	1.42
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-(cyclopropylmethylamino)-2-[[(3S)-3-hydroxy-2,3,4,5-tetrahydro-1,5-benzoxazepin-7-yl]amino]pyrimidine-5-carboxamide;sulfane?

The IUPAC name of 4-(cyclopropylmethylamino)-2-[[(3S)-3-hydroxy-2,3,4,5-tetrahydro-1,5-benzoxazepin-7-yl]amino]pyrimidine-5-carboxamide;sulfane (CID 160588197) is 4-(cyclopropylmethylamino)-2-[[(3S)-3-hydroxy-2,3,4,5-tetrahydro-1,5-benzoxazepin-7-yl]amino]pyrimidine-5-carboxamide;sulfane.

What is the SMILES notation for 4-(cyclopropylmethylamino)-2-[[(3S)-3-hydroxy-2,3,4,5-tetrahydro-1,5-benzoxazepin-7-yl]amino]pyrimidine-5-carboxamide;sulfane?

The canonical SMILES for 4-(cyclopropylmethylamino)-2-[[(3S)-3-hydroxy-2,3,4,5-tetrahydro-1,5-benzoxazepin-7-yl]amino]pyrimidine-5-carboxamide;sulfane is NC(=O)c1cnc(Nc2ccc3c(c2)NC[C@H](O)CO3)nc1NCC1CC1.S.

What is the InChIKey of 4-(cyclopropylmethylamino)-2-[[(3S)-3-hydroxy-2,3,4,5-tetrahydro-1,5-benzoxazepin-7-yl]amino]pyrimidine-5-carboxamide;sulfane?

The InChIKey is RCQXHPCFHHHKOY-YDALLXLXSA-N. The full InChI is InChI=1S/C18H22N6O3.H2S/c19-16(26)13-8-22-18(24-17(13)21-6-10-1-2-10)23-11-3-4-15-14(5-11)20-7-12(25)9-27-15;/h3-5,8,10,12,20,25H,1-2,6-7,9H2,(H2,19,26)(H2,21,22,23,24);1H2/t12-;/m0./s1.

What are the key properties of 4-(cyclopropylmethylamino)-2-[[(3S)-3-hydroxy-2,3,4,5-tetrahydro-1,5-benzoxazepin-7-yl]amino]pyrimidine-5-carboxamide;sulfane?

4-(cyclopropylmethylamino)-2-[[(3S)-3-hydroxy-2,3,4,5-tetrahydro-1,5-benzoxazepin-7-yl]amino]pyrimidine-5-carboxamide;sulfane has a molecular weight of 404.50 g/mol, XLogP of 1.42, 6 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(cyclopropylmethylamino)-2-[[(3S)-3-hydroxy-2,3,4,5-tetrahydro-1,5-benzoxazepin-7-yl]amino]pyrimidine-5-carboxamide;sulfane is sourced from PubChem (CID 160588197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).