2-butylsulfanyl-4-N-[[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl]pyrimidine-4,6-diamine

C13H22FN5S — CID 72863364

IUPAC2-butylsulfanyl-4-N-[[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl]pyrimidine-4,6-diamine
SMILESCCCCSc1nc(N)cc(NC[C@@H]2C[C@H](F)CN2)n1
InChIInChI=1S/C13H22FN5S/c1-2-3-4-20-13-18-11(15)6-12(19-13)17-8-10-5-9(14)7-16-10/h6,9-10,16H,2-5,7-8H2,1H3,(H3,15,17,18,19)/t9-,10-/m0/s1
InChIKeySVIIGQLITVNSAR-UWVGGRQHSA-N
MW299.42 g/mol
LogP2.06
Rot. Bonds7

About 2-butylsulfanyl-4-N-[[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl]pyrimidine-4,6-diamine

2-butylsulfanyl-4-N-[[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl]pyrimidine-4,6-diamine (PubChem CID 72863364) has the molecular formula C13H22FN5S and a molecular weight of 299.42 g/mol. Its IUPAC name is 2-butylsulfanyl-4-N-[[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name2-butylsulfanyl-4-N-[[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl]pyrimidine-4,6-diamine
PubChem CID72863364
Molecular FormulaC13H22FN5S
Molecular Weight299.42 g/mol
Exact Mass299.16
IUPAC Name2-butylsulfanyl-4-N-[[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl]pyrimidine-4,6-diamine
SMILESCCCCSc1nc(N)cc(NC[C@@H]2C[C@H](F)CN2)n1
InChIInChI=1S/C13H22FN5S/c1-2-3-4-20-13-18-11(15)6-12(19-13)17-8-10-5-9(14)7-16-10/h6,9-10,16H,2-5,7-8H2,1H3,(H3,15,17,18,19)/t9-,10-/m0/s1
InChIKeySVIIGQLITVNSAR-UWVGGRQHSA-N
XLogP2.06
TPSA75.86 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.42
LogP ≤ 52.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-butylsulfanyl-4-N-[[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl]pyrimidine-4,6-diamine with MolForge

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Related Compounds

(R)-N4-cyclopentyl-6-(3-(methylamino)pyrrolidin-1-yl)pyrimidine-2,4-diamine
CID 54587790
(R)-N4-isopropyl-6-(3-(methylamino)pyrrolidin-1-yl)pyrimidine-2,4-diamine
CID 54584824
(R)-N2-cyclopentyl-6-(3-(methylamino)pyrrolidin-1-yl)pyrimidine-2,4-diamine
CID 54582865
(R)-N2-isopropyl-6-(3-(methylamino)pyrrolidin-1-yl)pyrimidine-2,4-diamine
CID 54584825
(R)-N2-isopropyl-N2-methyl-6-(3-(methylamino)pyrrolidin-1-yl)pyrimidine-2,4-diamine
CID 54585779
(R)-N4-isopropyl-N4-methyl-6-(3-(methylamino)pyrrolidin-1-yl)pyrimidine-2,4-diamine
CID 54586764
6-[(3R)-3-(methylamino)pyrrolidin-1-yl]-4-N-(3,3,3-trifluoropropyl)pyrimidine-2,4-diamine
CID 67156940
2-(3-Amino-1,1,1-trifluorobutan-2-yl)sulfanylpyrimidine-4,6-diamine
CID 61648696
2-(3-Amino-1,1,1-trifluoropentan-2-yl)sulfanylpyrimidine-4,6-diamine
CID 61648740
2-methylsulfanyl-4-N-propan-2-yl-6-N-propyl-4-N-(2,2,2-trifluoroethyl)pyrimidine-4,6-diamine
CID 80789181
6-N-ethyl-2-methylsulfanyl-4-N-propan-2-yl-4-N-(2,2,2-trifluoroethyl)pyrimidine-4,6-diamine
CID 80814794
6-N-methyl-2-methylsulfanyl-4-N-propan-2-yl-4-N-(2,2,2-trifluoroethyl)pyrimidine-4,6-diamine
CID 80815283

Frequently Asked Questions

What is the IUPAC name of 2-butylsulfanyl-4-N-[[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl]pyrimidine-4,6-diamine?
The IUPAC name of 2-butylsulfanyl-4-N-[[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl]pyrimidine-4,6-diamine (CID 72863364) is 2-butylsulfanyl-4-N-[[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl]pyrimidine-4,6-diamine.
What is the SMILES notation for 2-butylsulfanyl-4-N-[[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl]pyrimidine-4,6-diamine?
The canonical SMILES for 2-butylsulfanyl-4-N-[[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl]pyrimidine-4,6-diamine is CCCCSc1nc(N)cc(NC[C@@H]2C[C@H](F)CN2)n1.
What is the InChIKey of 2-butylsulfanyl-4-N-[[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl]pyrimidine-4,6-diamine?
The InChIKey is SVIIGQLITVNSAR-UWVGGRQHSA-N. The full InChI is InChI=1S/C13H22FN5S/c1-2-3-4-20-13-18-11(15)6-12(19-13)17-8-10-5-9(14)7-16-10/h6,9-10,16H,2-5,7-8H2,1H3,(H3,15,17,18,19)/t9-,10-/m0/s1.
What are the key properties of 2-butylsulfanyl-4-N-[[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl]pyrimidine-4,6-diamine?
2-butylsulfanyl-4-N-[[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl]pyrimidine-4,6-diamine has a molecular weight of 299.42 g/mol, XLogP of 2.06, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butylsulfanyl-4-N-[[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl]pyrimidine-4,6-diamine is sourced from PubChem (CID 72863364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).