N-[1-[2,6-diamino-5-(4-chlorophenyl)pyrimidin-4-yl]ethyl]acetamide

C14H16ClN5O — CID 90677858

IUPACN-[1-[2,6-diamino-5-(4-chlorophenyl)pyrimidin-4-yl]ethyl]acetamide
SMILESCC(=O)NC(C)c1nc(N)nc(N)c1-c1ccc(Cl)cc1
InChIInChI=1S/C14H16ClN5O/c1-7(18-8(2)21)12-11(13(16)20-14(17)19-12)9-3-5-10(15)6-4-9/h3-7H,1-2H3,(H,18,21)(H4,16,17,19,20)
InChIKeyODANDLYGGJQSAF-UHFFFAOYSA-N
MW305.77 g/mol
LogP2.16
Rot. Bonds3

About N-[1-[2,6-diamino-5-(4-chlorophenyl)pyrimidin-4-yl]ethyl]acetamide

N-[1-[2,6-diamino-5-(4-chlorophenyl)pyrimidin-4-yl]ethyl]acetamide (PubChem CID 90677858) has the molecular formula C14H16ClN5O and a molecular weight of 305.77 g/mol. Its IUPAC name is N-[1-[2,6-diamino-5-(4-chlorophenyl)pyrimidin-4-yl]ethyl]acetamide.

Molecular Properties

Compound NameN-[1-[2,6-diamino-5-(4-chlorophenyl)pyrimidin-4-yl]ethyl]acetamide
PubChem CID90677858
Molecular FormulaC14H16ClN5O
Molecular Weight305.77 g/mol
Exact Mass305.10
IUPAC NameN-[1-[2,6-diamino-5-(4-chlorophenyl)pyrimidin-4-yl]ethyl]acetamide
SMILESCC(=O)NC(C)c1nc(N)nc(N)c1-c1ccc(Cl)cc1
InChIInChI=1S/C14H16ClN5O/c1-7(18-8(2)21)12-11(13(16)20-14(17)19-12)9-3-5-10(15)6-4-9/h3-7H,1-2H3,(H,18,21)(H4,16,17,19,20)
InChIKeyODANDLYGGJQSAF-UHFFFAOYSA-N
XLogP2.16
TPSA106.92 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.77
LogP ≤ 52.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-[2,6-diamino-5-(4-chlorophenyl)pyrimidin-4-yl]ethyl]acetamide?
The IUPAC name of N-[1-[2,6-diamino-5-(4-chlorophenyl)pyrimidin-4-yl]ethyl]acetamide (CID 90677858) is N-[1-[2,6-diamino-5-(4-chlorophenyl)pyrimidin-4-yl]ethyl]acetamide.
What is the SMILES notation for N-[1-[2,6-diamino-5-(4-chlorophenyl)pyrimidin-4-yl]ethyl]acetamide?
The canonical SMILES for N-[1-[2,6-diamino-5-(4-chlorophenyl)pyrimidin-4-yl]ethyl]acetamide is CC(=O)NC(C)c1nc(N)nc(N)c1-c1ccc(Cl)cc1.
What is the InChIKey of N-[1-[2,6-diamino-5-(4-chlorophenyl)pyrimidin-4-yl]ethyl]acetamide?
The InChIKey is ODANDLYGGJQSAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN5O/c1-7(18-8(2)21)12-11(13(16)20-14(17)19-12)9-3-5-10(15)6-4-9/h3-7H,1-2H3,(H,18,21)(H4,16,17,19,20).
What are the key properties of N-[1-[2,6-diamino-5-(4-chlorophenyl)pyrimidin-4-yl]ethyl]acetamide?
N-[1-[2,6-diamino-5-(4-chlorophenyl)pyrimidin-4-yl]ethyl]acetamide has a molecular weight of 305.77 g/mol, XLogP of 2.16, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2,6-diamino-5-(4-chlorophenyl)pyrimidin-4-yl]ethyl]acetamide is sourced from PubChem (CID 90677858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).