5-chloro-4-N-[2-(1-methylpiperidin-4-yl)ethyl]pyrimidine-4,6-diamine

C12H20ClN5 — CID 114049894

IUPAC5-chloro-4-N-[2-(1-methylpiperidin-4-yl)ethyl]pyrimidine-4,6-diamine
SMILESCN1CCC(CCNc2ncnc(N)c2Cl)CC1
InChIInChI=1S/C12H20ClN5/c1-18-6-3-9(4-7-18)2-5-15-12-10(13)11(14)16-8-17-12/h8-9H,2-7H2,1H3,(H3,14,15,16,17)
InChIKeyVYVYOGNNBQNAPM-UHFFFAOYSA-N
MW269.78 g/mol
LogP1.86
Rot. Bonds4

About 5-chloro-4-N-[2-(1-methylpiperidin-4-yl)ethyl]pyrimidine-4,6-diamine

5-chloro-4-N-[2-(1-methylpiperidin-4-yl)ethyl]pyrimidine-4,6-diamine (PubChem CID 114049894) has the molecular formula C12H20ClN5 and a molecular weight of 269.78 g/mol. Its IUPAC name is 5-chloro-4-N-[2-(1-methylpiperidin-4-yl)ethyl]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name5-chloro-4-N-[2-(1-methylpiperidin-4-yl)ethyl]pyrimidine-4,6-diamine
PubChem CID114049894
Molecular FormulaC12H20ClN5
Molecular Weight269.78 g/mol
Exact Mass269.14
IUPAC Name5-chloro-4-N-[2-(1-methylpiperidin-4-yl)ethyl]pyrimidine-4,6-diamine
SMILESCN1CCC(CCNc2ncnc(N)c2Cl)CC1
InChIInChI=1S/C12H20ClN5/c1-18-6-3-9(4-7-18)2-5-15-12-10(13)11(14)16-8-17-12/h8-9H,2-7H2,1H3,(H3,14,15,16,17)
InChIKeyVYVYOGNNBQNAPM-UHFFFAOYSA-N
XLogP1.86
TPSA67.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.78
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-N-[2-(1-methylpiperidin-4-yl)ethyl]pyrimidine-4,6-diamine?
The IUPAC name of 5-chloro-4-N-[2-(1-methylpiperidin-4-yl)ethyl]pyrimidine-4,6-diamine (CID 114049894) is 5-chloro-4-N-[2-(1-methylpiperidin-4-yl)ethyl]pyrimidine-4,6-diamine.
What is the SMILES notation for 5-chloro-4-N-[2-(1-methylpiperidin-4-yl)ethyl]pyrimidine-4,6-diamine?
The canonical SMILES for 5-chloro-4-N-[2-(1-methylpiperidin-4-yl)ethyl]pyrimidine-4,6-diamine is CN1CCC(CCNc2ncnc(N)c2Cl)CC1.
What is the InChIKey of 5-chloro-4-N-[2-(1-methylpiperidin-4-yl)ethyl]pyrimidine-4,6-diamine?
The InChIKey is VYVYOGNNBQNAPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20ClN5/c1-18-6-3-9(4-7-18)2-5-15-12-10(13)11(14)16-8-17-12/h8-9H,2-7H2,1H3,(H3,14,15,16,17).
What are the key properties of 5-chloro-4-N-[2-(1-methylpiperidin-4-yl)ethyl]pyrimidine-4,6-diamine?
5-chloro-4-N-[2-(1-methylpiperidin-4-yl)ethyl]pyrimidine-4,6-diamine has a molecular weight of 269.78 g/mol, XLogP of 1.86, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-N-[2-(1-methylpiperidin-4-yl)ethyl]pyrimidine-4,6-diamine is sourced from PubChem (CID 114049894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).