2-[4-(5-aminopyrimidin-2-yl)piperazin-1-yl]-N-[2-(3-oxopropoxy)ethyl]pyrimidine-5-carboxamide

C18H24N8O3 — CID 142467636

IUPAC2-[4-(5-aminopyrimidin-2-yl)piperazin-1-yl]-N-[2-(3-oxopropoxy)ethyl]pyrimidine-5-carboxamide
SMILESNc1cnc(N2CCN(c3ncc(C(=O)NCCOCCC=O)cn3)CC2)nc1
InChIInChI=1S/C18H24N8O3/c19-15-12-23-18(24-13-15)26-5-3-25(4-6-26)17-21-10-14(11-22-17)16(28)20-2-9-29-8-1-7-27/h7,10-13H,1-6,8-9,19H2,(H,20,28)
InChIKeyANDNTCKWSZBQJK-UHFFFAOYSA-N
MW400.44 g/mol
LogP-0.49
Rot. Bonds9

About 2-[4-(5-aminopyrimidin-2-yl)piperazin-1-yl]-N-[2-(3-oxopropoxy)ethyl]pyrimidine-5-carboxamide

2-[4-(5-aminopyrimidin-2-yl)piperazin-1-yl]-N-[2-(3-oxopropoxy)ethyl]pyrimidine-5-carboxamide (PubChem CID 142467636) has the molecular formula C18H24N8O3 and a molecular weight of 400.44 g/mol. Its IUPAC name is 2-[4-(5-aminopyrimidin-2-yl)piperazin-1-yl]-N-[2-(3-oxopropoxy)ethyl]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[4-(5-aminopyrimidin-2-yl)piperazin-1-yl]-N-[2-(3-oxopropoxy)ethyl]pyrimidine-5-carboxamide
PubChem CID142467636
Molecular FormulaC18H24N8O3
Molecular Weight400.44 g/mol
Exact Mass400.20
IUPAC Name2-[4-(5-aminopyrimidin-2-yl)piperazin-1-yl]-N-[2-(3-oxopropoxy)ethyl]pyrimidine-5-carboxamide
SMILESNc1cnc(N2CCN(c3ncc(C(=O)NCCOCCC=O)cn3)CC2)nc1
InChIInChI=1S/C18H24N8O3/c19-15-12-23-18(24-13-15)26-5-3-25(4-6-26)17-21-10-14(11-22-17)16(28)20-2-9-29-8-1-7-27/h7,10-13H,1-6,8-9,19H2,(H,20,28)
InChIKeyANDNTCKWSZBQJK-UHFFFAOYSA-N
XLogP-0.49
TPSA139.46 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.44
LogP ≤ 5-0.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[2-[2-[2-(3-oxopropoxy)ethoxy]ethoxy]ethoxy]ethyl]-2-[4-(5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)piperazin-1-yl]pyrimidine-5-carboxamide
CID 170143095
methyl 3-[2-[[2-[4-(5-azidopyrimidin-2-yl)piperazin-1-yl]pyrimidine-5-carbonyl]amino]ethoxy]propanoate
CID 135373122
2-(4-formylpiperazin-1-yl)-N-(2-morpholin-4-ylethyl)pyrimidine-5-carboxamide
CID 109253039
N-(3-methoxypropyl)-2-piperidin-1-ylpyrimidine-5-carboxamide
CID 109250092
2-(4-acetylpiperazin-1-yl)-N-[2-(4-methoxyphenoxy)ethyl]pyrimidine-5-carboxamide
CID 109254777
4-amino-N-[2-(2-ethoxyethoxy)ethyl]-2-[4-(5-ethylpyrimidin-2-yl)piperazin-1-yl]pyrimidine-5-carboxamide
CID 165049448
N-(3-methylbutyl)-2-(4-methylpiperazin-1-yl)pyrimidine-5-carboxamide
CID 109253878
2-(4-formylpiperazin-1-yl)-N-(pyridin-4-ylmethyl)pyrimidine-5-carboxamide
CID 109254470
N-[(4-fluorophenyl)methyl]-2-(4-formylpiperazin-1-yl)pyrimidine-5-carboxamide
CID 109254461
2-(4-methylpiperidin-1-yl)-N-propylpyrimidine-5-carboxamide
CID 109246476
ethyl formate;methanol;3-[2-[4-(5-methylpyrimidin-2-yl)piperazin-1-yl]ethoxy]propanal
CID 153358534
2-(3-benzyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)-N-[2-[3-(methylamino)-3-oxopropoxy]ethyl]pyrimidine-5-carboxamide
CID 172540558

Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-aminopyrimidin-2-yl)piperazin-1-yl]-N-[2-(3-oxopropoxy)ethyl]pyrimidine-5-carboxamide?
The IUPAC name of 2-[4-(5-aminopyrimidin-2-yl)piperazin-1-yl]-N-[2-(3-oxopropoxy)ethyl]pyrimidine-5-carboxamide (CID 142467636) is 2-[4-(5-aminopyrimidin-2-yl)piperazin-1-yl]-N-[2-(3-oxopropoxy)ethyl]pyrimidine-5-carboxamide.
What is the SMILES notation for 2-[4-(5-aminopyrimidin-2-yl)piperazin-1-yl]-N-[2-(3-oxopropoxy)ethyl]pyrimidine-5-carboxamide?
The canonical SMILES for 2-[4-(5-aminopyrimidin-2-yl)piperazin-1-yl]-N-[2-(3-oxopropoxy)ethyl]pyrimidine-5-carboxamide is Nc1cnc(N2CCN(c3ncc(C(=O)NCCOCCC=O)cn3)CC2)nc1.
What is the InChIKey of 2-[4-(5-aminopyrimidin-2-yl)piperazin-1-yl]-N-[2-(3-oxopropoxy)ethyl]pyrimidine-5-carboxamide?
The InChIKey is ANDNTCKWSZBQJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N8O3/c19-15-12-23-18(24-13-15)26-5-3-25(4-6-26)17-21-10-14(11-22-17)16(28)20-2-9-29-8-1-7-27/h7,10-13H,1-6,8-9,19H2,(H,20,28).
What are the key properties of 2-[4-(5-aminopyrimidin-2-yl)piperazin-1-yl]-N-[2-(3-oxopropoxy)ethyl]pyrimidine-5-carboxamide?
2-[4-(5-aminopyrimidin-2-yl)piperazin-1-yl]-N-[2-(3-oxopropoxy)ethyl]pyrimidine-5-carboxamide has a molecular weight of 400.44 g/mol, XLogP of -0.49, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-aminopyrimidin-2-yl)piperazin-1-yl]-N-[2-(3-oxopropoxy)ethyl]pyrimidine-5-carboxamide is sourced from PubChem (CID 142467636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).