[4-[[2-amino-6-(5-chloro-2-ethoxyphenyl)pyrimidin-4-yl]amino]phenyl]methyl 2-aminoacetate

C21H22ClN5O3 — CID 11235689

IUPAC[4-[[2-amino-6-(5-chloro-2-ethoxyphenyl)pyrimidin-4-yl]amino]phenyl]methyl 2-aminoacetate
SMILESCCOc1ccc(Cl)cc1-c1cc(Nc2ccc(COC(=O)CN)cc2)nc(N)n1
InChIInChI=1S/C21H22ClN5O3/c1-2-29-18-8-5-14(22)9-16(18)17-10-19(27-21(24)26-17)25-15-6-3-13(4-7-15)12-30-20(28)11-23/h3-10H,2,11-12,23H2,1H3,(H3,24,25,26,27)
InChIKeyOZCSTEDZGCVZSG-UHFFFAOYSA-N
MW427.89 g/mol
LogP3.52
Rot. Bonds8

About [4-[[2-amino-6-(5-chloro-2-ethoxyphenyl)pyrimidin-4-yl]amino]phenyl]methyl 2-aminoacetate

[4-[[2-amino-6-(5-chloro-2-ethoxyphenyl)pyrimidin-4-yl]amino]phenyl]methyl 2-aminoacetate (PubChem CID 11235689) has the molecular formula C21H22ClN5O3 and a molecular weight of 427.89 g/mol. Its IUPAC name is [4-[[2-amino-6-(5-chloro-2-ethoxyphenyl)pyrimidin-4-yl]amino]phenyl]methyl 2-aminoacetate.

Molecular Properties

Compound Name[4-[[2-amino-6-(5-chloro-2-ethoxyphenyl)pyrimidin-4-yl]amino]phenyl]methyl 2-aminoacetate
PubChem CID11235689
Molecular FormulaC21H22ClN5O3
Molecular Weight427.89 g/mol
Exact Mass427.14
IUPAC Name[4-[[2-amino-6-(5-chloro-2-ethoxyphenyl)pyrimidin-4-yl]amino]phenyl]methyl 2-aminoacetate
SMILESCCOc1ccc(Cl)cc1-c1cc(Nc2ccc(COC(=O)CN)cc2)nc(N)n1
InChIInChI=1S/C21H22ClN5O3/c1-2-29-18-8-5-14(22)9-16(18)17-10-19(27-21(24)26-17)25-15-6-3-13(4-7-15)12-30-20(28)11-23/h3-10H,2,11-12,23H2,1H3,(H3,24,25,26,27)
InChIKeyOZCSTEDZGCVZSG-UHFFFAOYSA-N
XLogP3.52
TPSA125.38 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.89
LogP ≤ 53.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze [4-[[2-amino-6-(5-chloro-2-ethoxyphenyl)pyrimidin-4-yl]amino]phenyl]methyl 2-aminoacetate with MolForge

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Related Compounds

6-[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]-4-N-(4-chlorophenyl)pyrimidine-2,4-diamine
CID 42607106
2-[4-[[2-amino-6-(5-chloro-2-methoxyphenyl)pyrimidin-4-yl]amino]phenyl]ethanol
CID 11406086
4-N-(4-chlorophenyl)-6-(5-chloro-2-prop-2-enoxyphenyl)pyrimidine-2,4-diamine
CID 59788248
6-(5-bromo-2-butoxyphenyl)-4-N-(4-chlorophenyl)pyrimidine-2,4-diamine
CID 42607220
(NE)-N-[1-[4-[[2-amino-6-(5-bromo-2-ethoxyphenyl)pyrimidin-4-yl]amino]phenyl]ethylidene]hydroxylamine
CID 59788231
6-(2,5-dichlorophenyl)-4-N-(4-methylphenyl)pyrimidine-2,4-diamine
CID 11313962
6-(5-bromo-2-ethoxyphenyl)-N-(4-chlorophenyl)pyrimidin-4-amine
CID 42606877
4-N,6-N-bis(4-ethoxyphenyl)pyrimidine-2,4,6-triamine
CID 15556985
6-(5-bromo-2-propan-2-yloxyphenyl)-4-N-(4-chlorophenyl)pyrimidine-2,4-diamine
CID 59788223
4-N-(3-chloro-4-methoxyphenyl)-6-(4-ethoxyphenyl)pyrimidine-2,4-diamine
CID 58626180
(2S)-2-amino-4-[[4-[[4-amino-6-(5-chloro-2-methylphenyl)-1,3,5-triazin-2-yl]amino]phenyl]methoxy]-4-oxobutanoic acid
CID 10139221
(4-chlorophenyl)methyl 2-[(2-ethoxybenzoyl)amino]acetate
CID 7807819

Frequently Asked Questions

What is the IUPAC name of [4-[[2-amino-6-(5-chloro-2-ethoxyphenyl)pyrimidin-4-yl]amino]phenyl]methyl 2-aminoacetate?
The IUPAC name of [4-[[2-amino-6-(5-chloro-2-ethoxyphenyl)pyrimidin-4-yl]amino]phenyl]methyl 2-aminoacetate (CID 11235689) is [4-[[2-amino-6-(5-chloro-2-ethoxyphenyl)pyrimidin-4-yl]amino]phenyl]methyl 2-aminoacetate.
What is the SMILES notation for [4-[[2-amino-6-(5-chloro-2-ethoxyphenyl)pyrimidin-4-yl]amino]phenyl]methyl 2-aminoacetate?
The canonical SMILES for [4-[[2-amino-6-(5-chloro-2-ethoxyphenyl)pyrimidin-4-yl]amino]phenyl]methyl 2-aminoacetate is CCOc1ccc(Cl)cc1-c1cc(Nc2ccc(COC(=O)CN)cc2)nc(N)n1.
What is the InChIKey of [4-[[2-amino-6-(5-chloro-2-ethoxyphenyl)pyrimidin-4-yl]amino]phenyl]methyl 2-aminoacetate?
The InChIKey is OZCSTEDZGCVZSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN5O3/c1-2-29-18-8-5-14(22)9-16(18)17-10-19(27-21(24)26-17)25-15-6-3-13(4-7-15)12-30-20(28)11-23/h3-10H,2,11-12,23H2,1H3,(H3,24,25,26,27).
What are the key properties of [4-[[2-amino-6-(5-chloro-2-ethoxyphenyl)pyrimidin-4-yl]amino]phenyl]methyl 2-aminoacetate?
[4-[[2-amino-6-(5-chloro-2-ethoxyphenyl)pyrimidin-4-yl]amino]phenyl]methyl 2-aminoacetate has a molecular weight of 427.89 g/mol, XLogP of 3.52, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[2-amino-6-(5-chloro-2-ethoxyphenyl)pyrimidin-4-yl]amino]phenyl]methyl 2-aminoacetate is sourced from PubChem (CID 11235689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).