tert-butyl N-[(1R)-1-[5-[[4-amino-1-[4-(methoxymethyl)-2,6-dimethylphenyl]-6-oxopyrimidine-5-carbonyl]amino]-3-pyridinyl]propyl]carbamate

C28H36N6O5 — CID 172594050

About tert-butyl N-[(1R)-1-[5-[[4-amino-1-[4-(methoxymethyl)-2,6-dimethylphenyl]-6-oxopyrimidine-5-carbonyl]amino]-3-pyridinyl]propyl]carbamate

tert-butyl N-[(1R)-1-[5-[[4-amino-1-[4-(methoxymethyl)-2,6-dimethylphenyl]-6-oxopyrimidine-5-carbonyl]amino]-3-pyridinyl]propyl]carbamate (PubChem CID 172594050) has the molecular formula C28H36N6O5 and a molecular weight of 536.63 g/mol. Its IUPAC name is tert-butyl N-[(1R)-1-[5-[[4-amino-1-[4-(methoxymethyl)-2,6-dimethylphenyl]-6-oxopyrimidine-5-carbonyl]amino]-3-pyridinyl]propyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(1R)-1-[5-[[4-amino-1-[4-(methoxymethyl)-2,6-dimethylphenyl]-6-oxopyrimidine-5-carbonyl]amino]-3-pyridinyl]propyl]carbamate
• PubChem CID: 172594050
• Molecular Formula: C28H36N6O5
• Molecular Weight: 536.63 g/mol
• Exact Mass: 536.27
• IUPAC Name: tert-butyl N-[(1R)-1-[5-[[4-amino-1-[4-(methoxymethyl)-2,6-dimethylphenyl]-6-oxopyrimidine-5-carbonyl]amino]-3-pyridinyl]propyl]carbamate
• SMILES: CC[C@@H](NC(=O)OC(C)(C)C)c1cncc(NC(=O)c2c(N)ncn(-c3c(C)cc(COC)cc3C)c2=O)c1
• InChI: InChI=1S/C28H36N6O5/c1-8-21(33-27(37)39-28(4,5)6)19-11-20(13-30-12-19)32-25(35)22-24(29)31-15-34(26(22)36)23-16(2)9-18(14-38-7)10-17(23)3/h9-13,15,21H,8,14,29H2,1-7H3,(H,32,35)(H,33,37)/t21-/m1/s1
• InChIKey: CXZXBPZRAQEZPA-OAQYLSRUSA-N
• XLogP: 4.20
• TPSA: 150.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.63
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R)-1-[5-[[4-amino-1-[4-(methoxymethyl)-2,6-dimethylphenyl]-6-oxopyrimidine-5-carbonyl]amino]-3-pyridinyl]propyl]carbamate?

The IUPAC name of tert-butyl N-[(1R)-1-[5-[[4-amino-1-[4-(methoxymethyl)-2,6-dimethylphenyl]-6-oxopyrimidine-5-carbonyl]amino]-3-pyridinyl]propyl]carbamate (CID 172594050) is tert-butyl N-[(1R)-1-[5-[[4-amino-1-[4-(methoxymethyl)-2,6-dimethylphenyl]-6-oxopyrimidine-5-carbonyl]amino]-3-pyridinyl]propyl]carbamate.

What is the SMILES notation for tert-butyl N-[(1R)-1-[5-[[4-amino-1-[4-(methoxymethyl)-2,6-dimethylphenyl]-6-oxopyrimidine-5-carbonyl]amino]-3-pyridinyl]propyl]carbamate?

The canonical SMILES for tert-butyl N-[(1R)-1-[5-[[4-amino-1-[4-(methoxymethyl)-2,6-dimethylphenyl]-6-oxopyrimidine-5-carbonyl]amino]-3-pyridinyl]propyl]carbamate is CC[C@@H](NC(=O)OC(C)(C)C)c1cncc(NC(=O)c2c(N)ncn(-c3c(C)cc(COC)cc3C)c2=O)c1.

What is the InChIKey of tert-butyl N-[(1R)-1-[5-[[4-amino-1-[4-(methoxymethyl)-2,6-dimethylphenyl]-6-oxopyrimidine-5-carbonyl]amino]-3-pyridinyl]propyl]carbamate?

The InChIKey is CXZXBPZRAQEZPA-OAQYLSRUSA-N. The full InChI is InChI=1S/C28H36N6O5/c1-8-21(33-27(37)39-28(4,5)6)19-11-20(13-30-12-19)32-25(35)22-24(29)31-15-34(26(22)36)23-16(2)9-18(14-38-7)10-17(23)3/h9-13,15,21H,8,14,29H2,1-7H3,(H,32,35)(H,33,37)/t21-/m1/s1.

What are the key properties of tert-butyl N-[(1R)-1-[5-[[4-amino-1-[4-(methoxymethyl)-2,6-dimethylphenyl]-6-oxopyrimidine-5-carbonyl]amino]-3-pyridinyl]propyl]carbamate?

tert-butyl N-[(1R)-1-[5-[[4-amino-1-[4-(methoxymethyl)-2,6-dimethylphenyl]-6-oxopyrimidine-5-carbonyl]amino]-3-pyridinyl]propyl]carbamate has a molecular weight of 536.63 g/mol, XLogP of 4.20, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(1R)-1-[5-[[4-amino-1-[4-(methoxymethyl)-2,6-dimethylphenyl]-6-oxopyrimidine-5-carbonyl]amino]-3-pyridinyl]propyl]carbamate is sourced from PubChem (CID 172594050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).