6-N-(3,3-dimethylbutyl)-4-N-[(3S)-1-[[5-(methoxymethyl)furan-2-yl]methyl]pyrrolidin-3-yl]pyrimidine-4,6-diamine

C21H33N5O2 — CID 57396382

IUPAC6-N-(3,3-dimethylbutyl)-4-N-[(3S)-1-[[5-(methoxymethyl)furan-2-yl]methyl]pyrrolidin-3-yl]pyrimidine-4,6-diamine
SMILESCOCc1ccc(CN2CC[C@H](Nc3cc(NCCC(C)(C)C)ncn3)C2)o1
InChIInChI=1S/C21H33N5O2/c1-21(2,3)8-9-22-19-11-20(24-15-23-19)25-16-7-10-26(12-16)13-17-5-6-18(28-17)14-27-4/h5-6,11,15-16H,7-10,12-14H2,1-4H3,(H2,22,23,24,25)/t16-/m0/s1
InChIKeyVOIRHCVNLUEZDJ-INIZCTEOSA-N
MW387.53 g/mol
LogP3.75
Rot. Bonds9

About 6-N-(3,3-dimethylbutyl)-4-N-[(3S)-1-[[5-(methoxymethyl)furan-2-yl]methyl]pyrrolidin-3-yl]pyrimidine-4,6-diamine

6-N-(3,3-dimethylbutyl)-4-N-[(3S)-1-[[5-(methoxymethyl)furan-2-yl]methyl]pyrrolidin-3-yl]pyrimidine-4,6-diamine (PubChem CID 57396382) has the molecular formula C21H33N5O2 and a molecular weight of 387.53 g/mol. Its IUPAC name is 6-N-(3,3-dimethylbutyl)-4-N-[(3S)-1-[[5-(methoxymethyl)furan-2-yl]methyl]pyrrolidin-3-yl]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name6-N-(3,3-dimethylbutyl)-4-N-[(3S)-1-[[5-(methoxymethyl)furan-2-yl]methyl]pyrrolidin-3-yl]pyrimidine-4,6-diamine
PubChem CID57396382
Molecular FormulaC21H33N5O2
Molecular Weight387.53 g/mol
Exact Mass387.26
IUPAC Name6-N-(3,3-dimethylbutyl)-4-N-[(3S)-1-[[5-(methoxymethyl)furan-2-yl]methyl]pyrrolidin-3-yl]pyrimidine-4,6-diamine
SMILESCOCc1ccc(CN2CC[C@H](Nc3cc(NCCC(C)(C)C)ncn3)C2)o1
InChIInChI=1S/C21H33N5O2/c1-21(2,3)8-9-22-19-11-20(24-15-23-19)25-16-7-10-26(12-16)13-17-5-6-18(28-17)14-27-4/h5-6,11,15-16H,7-10,12-14H2,1-4H3,(H2,22,23,24,25)/t16-/m0/s1
InChIKeyVOIRHCVNLUEZDJ-INIZCTEOSA-N
XLogP3.75
TPSA75.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.53
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-N-(3,3-dimethylbutyl)-4-N-[(3S)-1-[[5-(methoxymethyl)furan-2-yl]methyl]pyrrolidin-3-yl]pyrimidine-4,6-diamine?
The IUPAC name of 6-N-(3,3-dimethylbutyl)-4-N-[(3S)-1-[[5-(methoxymethyl)furan-2-yl]methyl]pyrrolidin-3-yl]pyrimidine-4,6-diamine (CID 57396382) is 6-N-(3,3-dimethylbutyl)-4-N-[(3S)-1-[[5-(methoxymethyl)furan-2-yl]methyl]pyrrolidin-3-yl]pyrimidine-4,6-diamine.
What is the SMILES notation for 6-N-(3,3-dimethylbutyl)-4-N-[(3S)-1-[[5-(methoxymethyl)furan-2-yl]methyl]pyrrolidin-3-yl]pyrimidine-4,6-diamine?
The canonical SMILES for 6-N-(3,3-dimethylbutyl)-4-N-[(3S)-1-[[5-(methoxymethyl)furan-2-yl]methyl]pyrrolidin-3-yl]pyrimidine-4,6-diamine is COCc1ccc(CN2CC[C@H](Nc3cc(NCCC(C)(C)C)ncn3)C2)o1.
What is the InChIKey of 6-N-(3,3-dimethylbutyl)-4-N-[(3S)-1-[[5-(methoxymethyl)furan-2-yl]methyl]pyrrolidin-3-yl]pyrimidine-4,6-diamine?
The InChIKey is VOIRHCVNLUEZDJ-INIZCTEOSA-N. The full InChI is InChI=1S/C21H33N5O2/c1-21(2,3)8-9-22-19-11-20(24-15-23-19)25-16-7-10-26(12-16)13-17-5-6-18(28-17)14-27-4/h5-6,11,15-16H,7-10,12-14H2,1-4H3,(H2,22,23,24,25)/t16-/m0/s1.
What are the key properties of 6-N-(3,3-dimethylbutyl)-4-N-[(3S)-1-[[5-(methoxymethyl)furan-2-yl]methyl]pyrrolidin-3-yl]pyrimidine-4,6-diamine?
6-N-(3,3-dimethylbutyl)-4-N-[(3S)-1-[[5-(methoxymethyl)furan-2-yl]methyl]pyrrolidin-3-yl]pyrimidine-4,6-diamine has a molecular weight of 387.53 g/mol, XLogP of 3.75, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-(3,3-dimethylbutyl)-4-N-[(3S)-1-[[5-(methoxymethyl)furan-2-yl]methyl]pyrrolidin-3-yl]pyrimidine-4,6-diamine is sourced from PubChem (CID 57396382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).