4-chloro-6-[3-[4-(4-propoxyphenyl)piperazin-1-yl]propyl]pyrimidin-2-amine

C20H28ClN5O — CID 20770646

IUPAC4-chloro-6-[3-[4-(4-propoxyphenyl)piperazin-1-yl]propyl]pyrimidin-2-amine
SMILESCCCOc1ccc(N2CCN(CCCc3cc(Cl)nc(N)n3)CC2)cc1
InChIInChI=1S/C20H28ClN5O/c1-2-14-27-18-7-5-17(6-8-18)26-12-10-25(11-13-26)9-3-4-16-15-19(21)24-20(22)23-16/h5-8,15H,2-4,9-14H2,1H3,(H2,22,23,24)
InChIKeyOCOWQUPKHYKMOW-UHFFFAOYSA-N
MW389.93 g/mol
LogP3.26
Rot. Bonds8

About 4-chloro-6-[3-[4-(4-propoxyphenyl)piperazin-1-yl]propyl]pyrimidin-2-amine

4-chloro-6-[3-[4-(4-propoxyphenyl)piperazin-1-yl]propyl]pyrimidin-2-amine (PubChem CID 20770646) has the molecular formula C20H28ClN5O and a molecular weight of 389.93 g/mol. Its IUPAC name is 4-chloro-6-[3-[4-(4-propoxyphenyl)piperazin-1-yl]propyl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-chloro-6-[3-[4-(4-propoxyphenyl)piperazin-1-yl]propyl]pyrimidin-2-amine
PubChem CID20770646
Molecular FormulaC20H28ClN5O
Molecular Weight389.93 g/mol
Exact Mass389.20
IUPAC Name4-chloro-6-[3-[4-(4-propoxyphenyl)piperazin-1-yl]propyl]pyrimidin-2-amine
SMILESCCCOc1ccc(N2CCN(CCCc3cc(Cl)nc(N)n3)CC2)cc1
InChIInChI=1S/C20H28ClN5O/c1-2-14-27-18-7-5-17(6-8-18)26-12-10-25(11-13-26)9-3-4-16-15-19(21)24-20(22)23-16/h5-8,15H,2-4,9-14H2,1H3,(H2,22,23,24)
InChIKeyOCOWQUPKHYKMOW-UHFFFAOYSA-N
XLogP3.26
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.93
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-[3-[4-(4-propoxyphenyl)piperazin-1-yl]propyl]pyrimidin-2-amine?
The IUPAC name of 4-chloro-6-[3-[4-(4-propoxyphenyl)piperazin-1-yl]propyl]pyrimidin-2-amine (CID 20770646) is 4-chloro-6-[3-[4-(4-propoxyphenyl)piperazin-1-yl]propyl]pyrimidin-2-amine.
What is the SMILES notation for 4-chloro-6-[3-[4-(4-propoxyphenyl)piperazin-1-yl]propyl]pyrimidin-2-amine?
The canonical SMILES for 4-chloro-6-[3-[4-(4-propoxyphenyl)piperazin-1-yl]propyl]pyrimidin-2-amine is CCCOc1ccc(N2CCN(CCCc3cc(Cl)nc(N)n3)CC2)cc1.
What is the InChIKey of 4-chloro-6-[3-[4-(4-propoxyphenyl)piperazin-1-yl]propyl]pyrimidin-2-amine?
The InChIKey is OCOWQUPKHYKMOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28ClN5O/c1-2-14-27-18-7-5-17(6-8-18)26-12-10-25(11-13-26)9-3-4-16-15-19(21)24-20(22)23-16/h5-8,15H,2-4,9-14H2,1H3,(H2,22,23,24).
What are the key properties of 4-chloro-6-[3-[4-(4-propoxyphenyl)piperazin-1-yl]propyl]pyrimidin-2-amine?
4-chloro-6-[3-[4-(4-propoxyphenyl)piperazin-1-yl]propyl]pyrimidin-2-amine has a molecular weight of 389.93 g/mol, XLogP of 3.26, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-[3-[4-(4-propoxyphenyl)piperazin-1-yl]propyl]pyrimidin-2-amine is sourced from PubChem (CID 20770646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).