N-[4-(4-tert-butylpiperazin-1-yl)-2-methoxyphenyl]-5-chloro-4-methylpyrimidin-2-amine

C20H28ClN5O — CID 118297599

IUPACN-[4-(4-tert-butylpiperazin-1-yl)-2-methoxyphenyl]-5-chloro-4-methylpyrimidin-2-amine
SMILESCOc1cc(N2CCN(C(C)(C)C)CC2)ccc1Nc1ncc(Cl)c(C)n1
InChIInChI=1S/C20H28ClN5O/c1-14-16(21)13-22-19(23-14)24-17-7-6-15(12-18(17)27-5)25-8-10-26(11-9-25)20(2,3)4/h6-7,12-13H,8-11H2,1-5H3,(H,22,23,24)
InChIKeyAKWIBOFBPQWCBN-UHFFFAOYSA-N
MW389.93 g/mol
LogP4.11
Rot. Bonds4

About N-[4-(4-tert-butylpiperazin-1-yl)-2-methoxyphenyl]-5-chloro-4-methylpyrimidin-2-amine

N-[4-(4-tert-butylpiperazin-1-yl)-2-methoxyphenyl]-5-chloro-4-methylpyrimidin-2-amine (PubChem CID 118297599) has the molecular formula C20H28ClN5O and a molecular weight of 389.93 g/mol. Its IUPAC name is N-[4-(4-tert-butylpiperazin-1-yl)-2-methoxyphenyl]-5-chloro-4-methylpyrimidin-2-amine.

Molecular Properties

Compound NameN-[4-(4-tert-butylpiperazin-1-yl)-2-methoxyphenyl]-5-chloro-4-methylpyrimidin-2-amine
PubChem CID118297599
Molecular FormulaC20H28ClN5O
Molecular Weight389.93 g/mol
Exact Mass389.20
IUPAC NameN-[4-(4-tert-butylpiperazin-1-yl)-2-methoxyphenyl]-5-chloro-4-methylpyrimidin-2-amine
SMILESCOc1cc(N2CCN(C(C)(C)C)CC2)ccc1Nc1ncc(Cl)c(C)n1
InChIInChI=1S/C20H28ClN5O/c1-14-16(21)13-22-19(23-14)24-17-7-6-15(12-18(17)27-5)25-8-10-26(11-9-25)20(2,3)4/h6-7,12-13H,8-11H2,1-5H3,(H,22,23,24)
InChIKeyAKWIBOFBPQWCBN-UHFFFAOYSA-N
XLogP4.11
TPSA53.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.93
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-[4-[[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-chloropyrimidin-4-yl]amino]-3-(tert-butylamino)phenyl]piperazin-1-yl]ethanone
CID 72547226
5-chloro-2-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-4-N-[(1R)-1-(4-methylphenyl)ethyl]pyrimidine-2,4-diamine
CID 170241848
1-[4-[4-[(4-anilino-5-chloropyrimidin-2-yl)amino]-3-methoxyphenyl]piperazin-1-yl]ethanone
CID 141445239
5-chloro-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-methylpyrimidine-2,4-diamine
CID 170156097
5-chloro-4-N-[2-[2-[[5-chloro-2-(2-methoxy-4-piperazin-1-ylanilino)pyrimidin-4-yl]amino]phenoxy]phenyl]-2-N-(2-methoxy-4-piperazin-1-ylphenyl)pyrimidine-2,4-diamine
CID 155142747
2-[5-chloro-2-[[5-chloro-2-(2-methoxy-4-piperazin-1-ylanilino)pyrimidin-4-yl]amino]phenyl]propan-2-ol
CID 177118070
2-[4-[4-[[5-chloro-4-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]-2-methylpropan-1-ol
CID 59291190
2-N-(5-amino-4-chloro-2-methoxyphenyl)-5-chloro-4-N-(2-methoxy-4-morpholin-4-ylphenyl)pyrimidine-2,4-diamine
CID 141427231
1-[4-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]ethanone
CID 118464953
1-[4-[4-[[5-chloro-4-(oxan-4-ylmethylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]ethanone
CID 162732578
1-[4-[4-[[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-chloropyrimidin-4-yl]amino]-3-phenoxyphenyl]piperazin-1-yl]ethanone
CID 72546961
5-chloro-4-N-(2-dimethylphosphanyloxyphenyl)-2-N-(2-methoxy-4-piperazin-1-ylphenyl)pyrimidine-2,4-diamine
CID 175543402

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-tert-butylpiperazin-1-yl)-2-methoxyphenyl]-5-chloro-4-methylpyrimidin-2-amine?
The IUPAC name of N-[4-(4-tert-butylpiperazin-1-yl)-2-methoxyphenyl]-5-chloro-4-methylpyrimidin-2-amine (CID 118297599) is N-[4-(4-tert-butylpiperazin-1-yl)-2-methoxyphenyl]-5-chloro-4-methylpyrimidin-2-amine.
What is the SMILES notation for N-[4-(4-tert-butylpiperazin-1-yl)-2-methoxyphenyl]-5-chloro-4-methylpyrimidin-2-amine?
The canonical SMILES for N-[4-(4-tert-butylpiperazin-1-yl)-2-methoxyphenyl]-5-chloro-4-methylpyrimidin-2-amine is COc1cc(N2CCN(C(C)(C)C)CC2)ccc1Nc1ncc(Cl)c(C)n1.
What is the InChIKey of N-[4-(4-tert-butylpiperazin-1-yl)-2-methoxyphenyl]-5-chloro-4-methylpyrimidin-2-amine?
The InChIKey is AKWIBOFBPQWCBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28ClN5O/c1-14-16(21)13-22-19(23-14)24-17-7-6-15(12-18(17)27-5)25-8-10-26(11-9-25)20(2,3)4/h6-7,12-13H,8-11H2,1-5H3,(H,22,23,24).
What are the key properties of N-[4-(4-tert-butylpiperazin-1-yl)-2-methoxyphenyl]-5-chloro-4-methylpyrimidin-2-amine?
N-[4-(4-tert-butylpiperazin-1-yl)-2-methoxyphenyl]-5-chloro-4-methylpyrimidin-2-amine has a molecular weight of 389.93 g/mol, XLogP of 4.11, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-tert-butylpiperazin-1-yl)-2-methoxyphenyl]-5-chloro-4-methylpyrimidin-2-amine is sourced from PubChem (CID 118297599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).