5-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]-N-pyrimidin-5-ylpyrimidin-2-amine

C18H16ClN9O — CID 146305097

About 5-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]-N-pyrimidin-5-ylpyrimidin-2-amine

5-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]-N-pyrimidin-5-ylpyrimidin-2-amine (PubChem CID 146305097) has the molecular formula C18H16ClN9O and a molecular weight of 409.84 g/mol. Its IUPAC name is 5-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]-N-pyrimidin-5-ylpyrimidin-2-amine.

Molecular Properties

• Compound Name: 5-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]-N-pyrimidin-5-ylpyrimidin-2-amine
• PubChem CID: 146305097
• Molecular Formula: C18H16ClN9O
• Molecular Weight: 409.84 g/mol
• Exact Mass: 409.12
• IUPAC Name: 5-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]-N-pyrimidin-5-ylpyrimidin-2-amine
• SMILES: C[C@@H](Cn1cnnn1)Oc1cc(-c2cnc(Nc3cncnc3)nc2)ccc1Cl
• InChI: InChI=1S/C18H16ClN9O/c1-12(9-28-11-24-26-27-28)29-17-4-13(2-3-16(17)19)14-5-22-18(23-6-14)25-15-7-20-10-21-8-15/h2-8,10-12H,9H2,1H3,(H,22,23,25)/t12-/m0/s1
• InChIKey: FMUWVAIATGWGSV-LBPRGKRZSA-N
• XLogP: 2.78
• TPSA: 116.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	409.84
LogP ≤ 5	2.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 5-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]-N-pyrimidin-5-ylpyrimidin-2-amine?

The IUPAC name of 5-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]-N-pyrimidin-5-ylpyrimidin-2-amine (CID 146305097) is 5-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]-N-pyrimidin-5-ylpyrimidin-2-amine.

What is the SMILES notation for 5-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]-N-pyrimidin-5-ylpyrimidin-2-amine?

The canonical SMILES for 5-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]-N-pyrimidin-5-ylpyrimidin-2-amine is C[C@@H](Cn1cnnn1)Oc1cc(-c2cnc(Nc3cncnc3)nc2)ccc1Cl.

What is the InChIKey of 5-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]-N-pyrimidin-5-ylpyrimidin-2-amine?

The InChIKey is FMUWVAIATGWGSV-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H16ClN9O/c1-12(9-28-11-24-26-27-28)29-17-4-13(2-3-16(17)19)14-5-22-18(23-6-14)25-15-7-20-10-21-8-15/h2-8,10-12H,9H2,1H3,(H,22,23,25)/t12-/m0/s1.

What are the key properties of 5-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]-N-pyrimidin-5-ylpyrimidin-2-amine?

5-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]-N-pyrimidin-5-ylpyrimidin-2-amine has a molecular weight of 409.84 g/mol, XLogP of 2.78, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]-N-pyrimidin-5-ylpyrimidin-2-amine is sourced from PubChem (CID 146305097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).