N-(2-chloro-5-fluoropyrimidin-4-yl)-N'-methyl-N'-propan-2-ylbutane-1,4-diamine

C12H20ClFN4 — CID 79081852

IUPACN-(2-chloro-5-fluoropyrimidin-4-yl)-N'-methyl-N'-propan-2-ylbutane-1,4-diamine
SMILESCC(C)N(C)CCCCNc1nc(Cl)ncc1F
InChIInChI=1S/C12H20ClFN4/c1-9(2)18(3)7-5-4-6-15-11-10(14)8-16-12(13)17-11/h8-9H,4-7H2,1-3H3,(H,15,16,17)
InChIKeyKTAXUCOVSFMQPN-UHFFFAOYSA-N
MW274.77 g/mol
LogP2.80
Rot. Bonds7

About N-(2-chloro-5-fluoropyrimidin-4-yl)-N'-methyl-N'-propan-2-ylbutane-1,4-diamine

N-(2-chloro-5-fluoropyrimidin-4-yl)-N'-methyl-N'-propan-2-ylbutane-1,4-diamine (PubChem CID 79081852) has the molecular formula C12H20ClFN4 and a molecular weight of 274.77 g/mol. Its IUPAC name is N-(2-chloro-5-fluoropyrimidin-4-yl)-N'-methyl-N'-propan-2-ylbutane-1,4-diamine.

Molecular Properties

Compound NameN-(2-chloro-5-fluoropyrimidin-4-yl)-N'-methyl-N'-propan-2-ylbutane-1,4-diamine
PubChem CID79081852
Molecular FormulaC12H20ClFN4
Molecular Weight274.77 g/mol
Exact Mass274.14
IUPAC NameN-(2-chloro-5-fluoropyrimidin-4-yl)-N'-methyl-N'-propan-2-ylbutane-1,4-diamine
SMILESCC(C)N(C)CCCCNc1nc(Cl)ncc1F
InChIInChI=1S/C12H20ClFN4/c1-9(2)18(3)7-5-4-6-15-11-10(14)8-16-12(13)17-11/h8-9H,4-7H2,1-3H3,(H,15,16,17)
InChIKeyKTAXUCOVSFMQPN-UHFFFAOYSA-N
XLogP2.80
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.77
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-5-fluoropyrimidin-4-yl)-N'-methyl-N'-propan-2-ylbutane-1,4-diamine?
The IUPAC name of N-(2-chloro-5-fluoropyrimidin-4-yl)-N'-methyl-N'-propan-2-ylbutane-1,4-diamine (CID 79081852) is N-(2-chloro-5-fluoropyrimidin-4-yl)-N'-methyl-N'-propan-2-ylbutane-1,4-diamine.
What is the SMILES notation for N-(2-chloro-5-fluoropyrimidin-4-yl)-N'-methyl-N'-propan-2-ylbutane-1,4-diamine?
The canonical SMILES for N-(2-chloro-5-fluoropyrimidin-4-yl)-N'-methyl-N'-propan-2-ylbutane-1,4-diamine is CC(C)N(C)CCCCNc1nc(Cl)ncc1F.
What is the InChIKey of N-(2-chloro-5-fluoropyrimidin-4-yl)-N'-methyl-N'-propan-2-ylbutane-1,4-diamine?
The InChIKey is KTAXUCOVSFMQPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20ClFN4/c1-9(2)18(3)7-5-4-6-15-11-10(14)8-16-12(13)17-11/h8-9H,4-7H2,1-3H3,(H,15,16,17).
What are the key properties of N-(2-chloro-5-fluoropyrimidin-4-yl)-N'-methyl-N'-propan-2-ylbutane-1,4-diamine?
N-(2-chloro-5-fluoropyrimidin-4-yl)-N'-methyl-N'-propan-2-ylbutane-1,4-diamine has a molecular weight of 274.77 g/mol, XLogP of 2.80, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-5-fluoropyrimidin-4-yl)-N'-methyl-N'-propan-2-ylbutane-1,4-diamine is sourced from PubChem (CID 79081852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).