4-N-[(1-butylcyclopropyl)methyl]-5-fluoropyrimidine-4,6-diamine

C12H19FN4 — CID 163626382

IUPAC4-N-[(1-butylcyclopropyl)methyl]-5-fluoropyrimidine-4,6-diamine
SMILESCCCCC1(CNc2ncnc(N)c2F)CC1
InChIInChI=1S/C12H19FN4/c1-2-3-4-12(5-6-12)7-15-11-9(13)10(14)16-8-17-11/h8H,2-7H2,1H3,(H3,14,15,16,17)
InChIKeyHSJRIBTUZWQGRM-UHFFFAOYSA-N
MW238.31 g/mol
LogP2.58
Rot. Bonds6

About 4-N-[(1-butylcyclopropyl)methyl]-5-fluoropyrimidine-4,6-diamine

4-N-[(1-butylcyclopropyl)methyl]-5-fluoropyrimidine-4,6-diamine (PubChem CID 163626382) has the molecular formula C12H19FN4 and a molecular weight of 238.31 g/mol. Its IUPAC name is 4-N-[(1-butylcyclopropyl)methyl]-5-fluoropyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-[(1-butylcyclopropyl)methyl]-5-fluoropyrimidine-4,6-diamine
PubChem CID163626382
Molecular FormulaC12H19FN4
Molecular Weight238.31 g/mol
Exact Mass238.16
IUPAC Name4-N-[(1-butylcyclopropyl)methyl]-5-fluoropyrimidine-4,6-diamine
SMILESCCCCC1(CNc2ncnc(N)c2F)CC1
InChIInChI=1S/C12H19FN4/c1-2-3-4-12(5-6-12)7-15-11-9(13)10(14)16-8-17-11/h8H,2-7H2,1H3,(H3,14,15,16,17)
InChIKeyHSJRIBTUZWQGRM-UHFFFAOYSA-N
XLogP2.58
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.31
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-N-[(1-butylcyclopropyl)methyl]-5-fluoropyrimidine-4,6-diamine?
The IUPAC name of 4-N-[(1-butylcyclopropyl)methyl]-5-fluoropyrimidine-4,6-diamine (CID 163626382) is 4-N-[(1-butylcyclopropyl)methyl]-5-fluoropyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-[(1-butylcyclopropyl)methyl]-5-fluoropyrimidine-4,6-diamine?
The canonical SMILES for 4-N-[(1-butylcyclopropyl)methyl]-5-fluoropyrimidine-4,6-diamine is CCCCC1(CNc2ncnc(N)c2F)CC1.
What is the InChIKey of 4-N-[(1-butylcyclopropyl)methyl]-5-fluoropyrimidine-4,6-diamine?
The InChIKey is HSJRIBTUZWQGRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19FN4/c1-2-3-4-12(5-6-12)7-15-11-9(13)10(14)16-8-17-11/h8H,2-7H2,1H3,(H3,14,15,16,17).
What are the key properties of 4-N-[(1-butylcyclopropyl)methyl]-5-fluoropyrimidine-4,6-diamine?
4-N-[(1-butylcyclopropyl)methyl]-5-fluoropyrimidine-4,6-diamine has a molecular weight of 238.31 g/mol, XLogP of 2.58, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(1-butylcyclopropyl)methyl]-5-fluoropyrimidine-4,6-diamine is sourced from PubChem (CID 163626382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).