[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]phenyl]-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]methanone

C25H28ClN5O3 — CID 58716971

IUPAC[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]phenyl]-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]methanone
SMILESO=C(c1ccc(Nc2nccc(-c3ccc(Cl)cc3)n2)cc1)N1CCN(CCOCCO)CC1
InChIInChI=1S/C25H28ClN5O3/c26-21-5-1-19(2-6-21)23-9-10-27-25(29-23)28-22-7-3-20(4-8-22)24(33)31-13-11-30(12-14-31)15-17-34-18-16-32/h1-10,32H,11-18H2,(H,27,28,29)
InChIKeyNVXCKBCMNIUWIF-UHFFFAOYSA-N
MW481.98 g/mol
LogP3.31
Rot. Bonds9

About [4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]phenyl]-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]methanone

[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]phenyl]-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]methanone (PubChem CID 58716971) has the molecular formula C25H28ClN5O3 and a molecular weight of 481.98 g/mol. Its IUPAC name is [4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]phenyl]-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]phenyl]-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]methanone
PubChem CID58716971
Molecular FormulaC25H28ClN5O3
Molecular Weight481.98 g/mol
Exact Mass481.19
IUPAC Name[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]phenyl]-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]methanone
SMILESO=C(c1ccc(Nc2nccc(-c3ccc(Cl)cc3)n2)cc1)N1CCN(CCOCCO)CC1
InChIInChI=1S/C25H28ClN5O3/c26-21-5-1-19(2-6-21)23-9-10-27-25(29-23)28-22-7-3-20(4-8-22)24(33)31-13-11-30(12-14-31)15-17-34-18-16-32/h1-10,32H,11-18H2,(H,27,28,29)
InChIKeyNVXCKBCMNIUWIF-UHFFFAOYSA-N
XLogP3.31
TPSA90.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.98
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]phenyl]-[4-(3-methoxypropyl)piperazin-1-yl]methanone
CID 58716855
2-butoxy-1-[4-[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]ethanone
CID 142946198
2-[4-[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone
CID 58716688
[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone
CID 58716722
[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]phenyl]-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]methanone
CID 58716618
[4-[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]-cyclopentylmethanone
CID 58716733
[4-(2-ethoxyethyl)piperazin-1-yl]-[4-[[4-(4-pyrrolidin-1-ylsulfonylphenyl)pyrimidin-2-yl]amino]phenyl]methanone
CID 58716750
[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]phenyl]-[4-(4-hydroxybutylamino)piperidin-1-yl]methanone
CID 58716813
[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]phenyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 58716700
(4-aminopiperidin-1-yl)-[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]phenyl]methanone;ethane
CID 142946360
4-[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]benzoyl]-N-cyclohexylpiperazine-1-carboxamide
CID 58717032
[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]phenyl]-[4-[[(2R)-1-hydroxypropan-2-yl]amino]piperidin-1-yl]methanone
CID 58716597

Frequently Asked Questions

What is the IUPAC name of [4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]phenyl]-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]methanone?
The IUPAC name of [4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]phenyl]-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]methanone (CID 58716971) is [4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]phenyl]-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]methanone.
What is the SMILES notation for [4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]phenyl]-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]methanone?
The canonical SMILES for [4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]phenyl]-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]methanone is O=C(c1ccc(Nc2nccc(-c3ccc(Cl)cc3)n2)cc1)N1CCN(CCOCCO)CC1.
What is the InChIKey of [4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]phenyl]-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]methanone?
The InChIKey is NVXCKBCMNIUWIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClN5O3/c26-21-5-1-19(2-6-21)23-9-10-27-25(29-23)28-22-7-3-20(4-8-22)24(33)31-13-11-30(12-14-31)15-17-34-18-16-32/h1-10,32H,11-18H2,(H,27,28,29).
What are the key properties of [4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]phenyl]-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]methanone?
[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]phenyl]-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]methanone has a molecular weight of 481.98 g/mol, XLogP of 3.31, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]phenyl]-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]methanone is sourced from PubChem (CID 58716971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).