N-(2-but-3-enoxyethyl)-5-chloro-2-propan-2-ylpyrimidine-4-carboxamide

C14H20ClN3O2 — CID 103855729

IUPACN-(2-but-3-enoxyethyl)-5-chloro-2-propan-2-ylpyrimidine-4-carboxamide
SMILESC=CCCOCCNC(=O)c1nc(C(C)C)ncc1Cl
InChIInChI=1S/C14H20ClN3O2/c1-4-5-7-20-8-6-16-14(19)12-11(15)9-17-13(18-12)10(2)3/h4,9-10H,1,5-8H2,2-3H3,(H,16,19)
InChIKeyGUQVPKCAWHCGNZ-UHFFFAOYSA-N
MW297.79 g/mol
LogP2.58
Rot. Bonds8

About N-(2-but-3-enoxyethyl)-5-chloro-2-propan-2-ylpyrimidine-4-carboxamide

N-(2-but-3-enoxyethyl)-5-chloro-2-propan-2-ylpyrimidine-4-carboxamide (PubChem CID 103855729) has the molecular formula C14H20ClN3O2 and a molecular weight of 297.79 g/mol. Its IUPAC name is N-(2-but-3-enoxyethyl)-5-chloro-2-propan-2-ylpyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-(2-but-3-enoxyethyl)-5-chloro-2-propan-2-ylpyrimidine-4-carboxamide
PubChem CID103855729
Molecular FormulaC14H20ClN3O2
Molecular Weight297.79 g/mol
Exact Mass297.12
IUPAC NameN-(2-but-3-enoxyethyl)-5-chloro-2-propan-2-ylpyrimidine-4-carboxamide
SMILESC=CCCOCCNC(=O)c1nc(C(C)C)ncc1Cl
InChIInChI=1S/C14H20ClN3O2/c1-4-5-7-20-8-6-16-14(19)12-11(15)9-17-13(18-12)10(2)3/h4,9-10H,1,5-8H2,2-3H3,(H,16,19)
InChIKeyGUQVPKCAWHCGNZ-UHFFFAOYSA-N
XLogP2.58
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.79
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-but-3-enoxyethyl)-5-chloro-2-propan-2-ylpyrimidine-4-carboxamide?
The IUPAC name of N-(2-but-3-enoxyethyl)-5-chloro-2-propan-2-ylpyrimidine-4-carboxamide (CID 103855729) is N-(2-but-3-enoxyethyl)-5-chloro-2-propan-2-ylpyrimidine-4-carboxamide.
What is the SMILES notation for N-(2-but-3-enoxyethyl)-5-chloro-2-propan-2-ylpyrimidine-4-carboxamide?
The canonical SMILES for N-(2-but-3-enoxyethyl)-5-chloro-2-propan-2-ylpyrimidine-4-carboxamide is C=CCCOCCNC(=O)c1nc(C(C)C)ncc1Cl.
What is the InChIKey of N-(2-but-3-enoxyethyl)-5-chloro-2-propan-2-ylpyrimidine-4-carboxamide?
The InChIKey is GUQVPKCAWHCGNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClN3O2/c1-4-5-7-20-8-6-16-14(19)12-11(15)9-17-13(18-12)10(2)3/h4,9-10H,1,5-8H2,2-3H3,(H,16,19).
What are the key properties of N-(2-but-3-enoxyethyl)-5-chloro-2-propan-2-ylpyrimidine-4-carboxamide?
N-(2-but-3-enoxyethyl)-5-chloro-2-propan-2-ylpyrimidine-4-carboxamide has a molecular weight of 297.79 g/mol, XLogP of 2.58, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-but-3-enoxyethyl)-5-chloro-2-propan-2-ylpyrimidine-4-carboxamide is sourced from PubChem (CID 103855729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).