2-[4-[3-(aminomethyl)pyrrolidin-1-yl]-2-(3-chloro-4-methylphenyl)pyrimidin-5-yl]oxy-N-butan-2-ylacetamide

C22H30ClN5O2 — CID 165408356

IUPAC2-[4-[3-(aminomethyl)pyrrolidin-1-yl]-2-(3-chloro-4-methylphenyl)pyrimidin-5-yl]oxy-N-butan-2-ylacetamide
SMILESCCC(C)NC(=O)COc1cnc(-c2ccc(C)c(Cl)c2)nc1N1CCC(CN)C1
InChIInChI=1S/C22H30ClN5O2/c1-4-15(3)26-20(29)13-30-19-11-25-21(17-6-5-14(2)18(23)9-17)27-22(19)28-8-7-16(10-24)12-28/h5-6,9,11,15-16H,4,7-8,10,12-13,24H2,1-3H3,(H,26,29)
InChIKeyRPOHXVCZDSOVRJ-UHFFFAOYSA-N
MW431.97 g/mol
LogP3.18
Rot. Bonds8

About 2-[4-[3-(aminomethyl)pyrrolidin-1-yl]-2-(3-chloro-4-methylphenyl)pyrimidin-5-yl]oxy-N-butan-2-ylacetamide

2-[4-[3-(aminomethyl)pyrrolidin-1-yl]-2-(3-chloro-4-methylphenyl)pyrimidin-5-yl]oxy-N-butan-2-ylacetamide (PubChem CID 165408356) has the molecular formula C22H30ClN5O2 and a molecular weight of 431.97 g/mol. Its IUPAC name is 2-[4-[3-(aminomethyl)pyrrolidin-1-yl]-2-(3-chloro-4-methylphenyl)pyrimidin-5-yl]oxy-N-butan-2-ylacetamide.

Molecular Properties

Compound Name2-[4-[3-(aminomethyl)pyrrolidin-1-yl]-2-(3-chloro-4-methylphenyl)pyrimidin-5-yl]oxy-N-butan-2-ylacetamide
PubChem CID165408356
Molecular FormulaC22H30ClN5O2
Molecular Weight431.97 g/mol
Exact Mass431.21
IUPAC Name2-[4-[3-(aminomethyl)pyrrolidin-1-yl]-2-(3-chloro-4-methylphenyl)pyrimidin-5-yl]oxy-N-butan-2-ylacetamide
SMILESCCC(C)NC(=O)COc1cnc(-c2ccc(C)c(Cl)c2)nc1N1CCC(CN)C1
InChIInChI=1S/C22H30ClN5O2/c1-4-15(3)26-20(29)13-30-19-11-25-21(17-6-5-14(2)18(23)9-17)27-22(19)28-8-7-16(10-24)12-28/h5-6,9,11,15-16H,4,7-8,10,12-13,24H2,1-3H3,(H,26,29)
InChIKeyRPOHXVCZDSOVRJ-UHFFFAOYSA-N
XLogP3.18
TPSA93.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.97
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(aminomethyl)pyrrolidin-1-yl]-2-(3-chloro-4-methylphenyl)pyrimidin-5-yl]oxy-N-butan-2-ylacetamide?
The IUPAC name of 2-[4-[3-(aminomethyl)pyrrolidin-1-yl]-2-(3-chloro-4-methylphenyl)pyrimidin-5-yl]oxy-N-butan-2-ylacetamide (CID 165408356) is 2-[4-[3-(aminomethyl)pyrrolidin-1-yl]-2-(3-chloro-4-methylphenyl)pyrimidin-5-yl]oxy-N-butan-2-ylacetamide.
What is the SMILES notation for 2-[4-[3-(aminomethyl)pyrrolidin-1-yl]-2-(3-chloro-4-methylphenyl)pyrimidin-5-yl]oxy-N-butan-2-ylacetamide?
The canonical SMILES for 2-[4-[3-(aminomethyl)pyrrolidin-1-yl]-2-(3-chloro-4-methylphenyl)pyrimidin-5-yl]oxy-N-butan-2-ylacetamide is CCC(C)NC(=O)COc1cnc(-c2ccc(C)c(Cl)c2)nc1N1CCC(CN)C1.
What is the InChIKey of 2-[4-[3-(aminomethyl)pyrrolidin-1-yl]-2-(3-chloro-4-methylphenyl)pyrimidin-5-yl]oxy-N-butan-2-ylacetamide?
The InChIKey is RPOHXVCZDSOVRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30ClN5O2/c1-4-15(3)26-20(29)13-30-19-11-25-21(17-6-5-14(2)18(23)9-17)27-22(19)28-8-7-16(10-24)12-28/h5-6,9,11,15-16H,4,7-8,10,12-13,24H2,1-3H3,(H,26,29).
What are the key properties of 2-[4-[3-(aminomethyl)pyrrolidin-1-yl]-2-(3-chloro-4-methylphenyl)pyrimidin-5-yl]oxy-N-butan-2-ylacetamide?
2-[4-[3-(aminomethyl)pyrrolidin-1-yl]-2-(3-chloro-4-methylphenyl)pyrimidin-5-yl]oxy-N-butan-2-ylacetamide has a molecular weight of 431.97 g/mol, XLogP of 3.18, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(aminomethyl)pyrrolidin-1-yl]-2-(3-chloro-4-methylphenyl)pyrimidin-5-yl]oxy-N-butan-2-ylacetamide is sourced from PubChem (CID 165408356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).