tert-butyl N-methyl-N-[2-oxo-2-[3-[[4-(propylamino)-2-(pyridin-4-ylcarbamoylamino)pyrimidine-5-carbonyl]amino]propylamino]ethyl]carbamate

About tert-butyl N-methyl-N-[2-oxo-2-[3-[[4-(propylamino)-2-(pyridin-4-ylcarbamoylamino)pyrimidine-5-carbonyl]amino]propylamino]ethyl]carbamate

tert-butyl N-methyl-N-[2-oxo-2-[3-[[4-(propylamino)-2-(pyridin-4-ylcarbamoylamino)pyrimidine-5-carbonyl]amino]propylamino]ethyl]carbamate (PubChem CID 90052555) has the molecular formula C25H37N9O5 and a molecular weight of 543.63 g/mol. Its IUPAC name is tert-butyl N-methyl-N-[2-oxo-2-[3-[[4-(propylamino)-2-(pyridin-4-ylcarbamoylamino)pyrimidine-5-carbonyl]amino]propylamino]ethyl]carbamate.

Molecular Properties

Compound Name	tert-butyl N-methyl-N-[2-oxo-2-[3-[[4-(propylamino)-2-(pyridin-4-ylcarbamoylamino)pyrimidine-5-carbonyl]amino]propylamino]ethyl]carbamate
PubChem CID	90052555
Molecular Formula	C25H37N9O5
Molecular Weight	543.63 g/mol
Exact Mass	543.29
IUPAC Name	tert-butyl N-methyl-N-[2-oxo-2-[3-[[4-(propylamino)-2-(pyridin-4-ylcarbamoylamino)pyrimidine-5-carbonyl]amino]propylamino]ethyl]carbamate
SMILES	CCCNc1nc(NC(=O)Nc2ccncc2)ncc1C(=O)NCCCNC(=O)CN(C)C(=O)OC(C)(C)C
InChI	InChI=1S/C25H37N9O5/c1-6-10-28-20-18(15-30-22(32-20)33-23(37)31-17-8-13-26-14-9-17)21(36)29-12-7-11-27-19(35)16-34(5)24(38)39-25(2,3)4/h8-9,13-15H,6-7,10-12,16H2,1-5H3,(H,27,35)(H,29,36)(H3,26,28,30,31,32,33,37)
InChIKey	LEAVBORSSUWSSH-UHFFFAOYSA-N
XLogP	2.44
TPSA	179.57 Å²
H-Bond Donors	5
H-Bond Acceptors	9
Rotatable Bonds	12
Heavy Atoms	39
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.63
LogP ≤ 5	2.44
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-methyl-N-[2-oxo-2-[3-[[4-(propylamino)-2-(pyridin-4-ylcarbamoylamino)pyrimidine-5-carbonyl]amino]propylamino]ethyl]carbamate?

The IUPAC name of tert-butyl N-methyl-N-[2-oxo-2-[3-[[4-(propylamino)-2-(pyridin-4-ylcarbamoylamino)pyrimidine-5-carbonyl]amino]propylamino]ethyl]carbamate (CID 90052555) is tert-butyl N-methyl-N-[2-oxo-2-[3-[[4-(propylamino)-2-(pyridin-4-ylcarbamoylamino)pyrimidine-5-carbonyl]amino]propylamino]ethyl]carbamate.

What is the SMILES notation for tert-butyl N-methyl-N-[2-oxo-2-[3-[[4-(propylamino)-2-(pyridin-4-ylcarbamoylamino)pyrimidine-5-carbonyl]amino]propylamino]ethyl]carbamate?

The canonical SMILES for tert-butyl N-methyl-N-[2-oxo-2-[3-[[4-(propylamino)-2-(pyridin-4-ylcarbamoylamino)pyrimidine-5-carbonyl]amino]propylamino]ethyl]carbamate is CCCNc1nc(NC(=O)Nc2ccncc2)ncc1C(=O)NCCCNC(=O)CN(C)C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-methyl-N-[2-oxo-2-[3-[[4-(propylamino)-2-(pyridin-4-ylcarbamoylamino)pyrimidine-5-carbonyl]amino]propylamino]ethyl]carbamate?

The InChIKey is LEAVBORSSUWSSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37N9O5/c1-6-10-28-20-18(15-30-22(32-20)33-23(37)31-17-8-13-26-14-9-17)21(36)29-12-7-11-27-19(35)16-34(5)24(38)39-25(2,3)4/h8-9,13-15H,6-7,10-12,16H2,1-5H3,(H,27,35)(H,29,36)(H3,26,28,30,31,32,33,37).

What are the key properties of tert-butyl N-methyl-N-[2-oxo-2-[3-[[4-(propylamino)-2-(pyridin-4-ylcarbamoylamino)pyrimidine-5-carbonyl]amino]propylamino]ethyl]carbamate?

tert-butyl N-methyl-N-[2-oxo-2-[3-[[4-(propylamino)-2-(pyridin-4-ylcarbamoylamino)pyrimidine-5-carbonyl]amino]propylamino]ethyl]carbamate has a molecular weight of 543.63 g/mol, XLogP of 2.44, 12 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-methyl-N-[2-oxo-2-[3-[[4-(propylamino)-2-(pyridin-4-ylcarbamoylamino)pyrimidine-5-carbonyl]amino]propylamino]ethyl]carbamate is sourced from PubChem (CID 90052555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).