N-[(1S,3S)-3-(aminomethyl)cyclohexyl]-2-chloro-5-fluoropyrimidin-4-amine

C11H16ClFN4 — CID 142796667

IUPACN-[(1S,3S)-3-(aminomethyl)cyclohexyl]-2-chloro-5-fluoropyrimidin-4-amine
SMILESNC[C@H]1CCC[C@H](Nc2nc(Cl)ncc2F)C1
InChIInChI=1S/C11H16ClFN4/c12-11-15-6-9(13)10(17-11)16-8-3-1-2-7(4-8)5-14/h6-8H,1-5,14H2,(H,15,16,17)/t7-,8-/m0/s1
InChIKeyRDWYYQCCMUAZSE-YUMQZZPRSA-N
MW258.73 g/mol
LogP2.20
Rot. Bonds3

About N-[(1S,3S)-3-(aminomethyl)cyclohexyl]-2-chloro-5-fluoropyrimidin-4-amine

N-[(1S,3S)-3-(aminomethyl)cyclohexyl]-2-chloro-5-fluoropyrimidin-4-amine (PubChem CID 142796667) has the molecular formula C11H16ClFN4 and a molecular weight of 258.73 g/mol. Its IUPAC name is N-[(1S,3S)-3-(aminomethyl)cyclohexyl]-2-chloro-5-fluoropyrimidin-4-amine.

Molecular Properties

Compound NameN-[(1S,3S)-3-(aminomethyl)cyclohexyl]-2-chloro-5-fluoropyrimidin-4-amine
PubChem CID142796667
Molecular FormulaC11H16ClFN4
Molecular Weight258.73 g/mol
Exact Mass258.10
IUPAC NameN-[(1S,3S)-3-(aminomethyl)cyclohexyl]-2-chloro-5-fluoropyrimidin-4-amine
SMILESNC[C@H]1CCC[C@H](Nc2nc(Cl)ncc2F)C1
InChIInChI=1S/C11H16ClFN4/c12-11-15-6-9(13)10(17-11)16-8-3-1-2-7(4-8)5-14/h6-8H,1-5,14H2,(H,15,16,17)/t7-,8-/m0/s1
InChIKeyRDWYYQCCMUAZSE-YUMQZZPRSA-N
XLogP2.20
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.73
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,3S)-3-(aminomethyl)cyclohexyl]-2-chloro-5-fluoropyrimidin-4-amine?
The IUPAC name of N-[(1S,3S)-3-(aminomethyl)cyclohexyl]-2-chloro-5-fluoropyrimidin-4-amine (CID 142796667) is N-[(1S,3S)-3-(aminomethyl)cyclohexyl]-2-chloro-5-fluoropyrimidin-4-amine.
What is the SMILES notation for N-[(1S,3S)-3-(aminomethyl)cyclohexyl]-2-chloro-5-fluoropyrimidin-4-amine?
The canonical SMILES for N-[(1S,3S)-3-(aminomethyl)cyclohexyl]-2-chloro-5-fluoropyrimidin-4-amine is NC[C@H]1CCC[C@H](Nc2nc(Cl)ncc2F)C1.
What is the InChIKey of N-[(1S,3S)-3-(aminomethyl)cyclohexyl]-2-chloro-5-fluoropyrimidin-4-amine?
The InChIKey is RDWYYQCCMUAZSE-YUMQZZPRSA-N. The full InChI is InChI=1S/C11H16ClFN4/c12-11-15-6-9(13)10(17-11)16-8-3-1-2-7(4-8)5-14/h6-8H,1-5,14H2,(H,15,16,17)/t7-,8-/m0/s1.
What are the key properties of N-[(1S,3S)-3-(aminomethyl)cyclohexyl]-2-chloro-5-fluoropyrimidin-4-amine?
N-[(1S,3S)-3-(aminomethyl)cyclohexyl]-2-chloro-5-fluoropyrimidin-4-amine has a molecular weight of 258.73 g/mol, XLogP of 2.20, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,3S)-3-(aminomethyl)cyclohexyl]-2-chloro-5-fluoropyrimidin-4-amine is sourced from PubChem (CID 142796667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).