6-methoxy-4-N-[(3S)-1-propylpyrrolidin-3-yl]pyrimidine-2,4-diamine

C12H21N5O — CID 164638135

IUPAC6-methoxy-4-N-[(3S)-1-propylpyrrolidin-3-yl]pyrimidine-2,4-diamine
SMILESCCCN1CC[C@H](Nc2cc(OC)nc(N)n2)C1
InChIInChI=1S/C12H21N5O/c1-3-5-17-6-4-9(8-17)14-10-7-11(18-2)16-12(13)15-10/h7,9H,3-6,8H2,1-2H3,(H3,13,14,15,16)/t9-/m0/s1
InChIKeyXTBFZMRBAMRWHS-VIFPVBQESA-N
MW251.33 g/mol
LogP0.96
Rot. Bonds5

About 6-methoxy-4-N-[(3S)-1-propylpyrrolidin-3-yl]pyrimidine-2,4-diamine

6-methoxy-4-N-[(3S)-1-propylpyrrolidin-3-yl]pyrimidine-2,4-diamine (PubChem CID 164638135) has the molecular formula C12H21N5O and a molecular weight of 251.33 g/mol. Its IUPAC name is 6-methoxy-4-N-[(3S)-1-propylpyrrolidin-3-yl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name6-methoxy-4-N-[(3S)-1-propylpyrrolidin-3-yl]pyrimidine-2,4-diamine
PubChem CID164638135
Molecular FormulaC12H21N5O
Molecular Weight251.33 g/mol
Exact Mass251.17
IUPAC Name6-methoxy-4-N-[(3S)-1-propylpyrrolidin-3-yl]pyrimidine-2,4-diamine
SMILESCCCN1CC[C@H](Nc2cc(OC)nc(N)n2)C1
InChIInChI=1S/C12H21N5O/c1-3-5-17-6-4-9(8-17)14-10-7-11(18-2)16-12(13)15-10/h7,9H,3-6,8H2,1-2H3,(H3,13,14,15,16)/t9-/m0/s1
InChIKeyXTBFZMRBAMRWHS-VIFPVBQESA-N
XLogP0.96
TPSA76.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-methoxy-4-N-[(3S)-1-propylpyrrolidin-3-yl]pyrimidine-2,4-diamine?
The IUPAC name of 6-methoxy-4-N-[(3S)-1-propylpyrrolidin-3-yl]pyrimidine-2,4-diamine (CID 164638135) is 6-methoxy-4-N-[(3S)-1-propylpyrrolidin-3-yl]pyrimidine-2,4-diamine.
What is the SMILES notation for 6-methoxy-4-N-[(3S)-1-propylpyrrolidin-3-yl]pyrimidine-2,4-diamine?
The canonical SMILES for 6-methoxy-4-N-[(3S)-1-propylpyrrolidin-3-yl]pyrimidine-2,4-diamine is CCCN1CC[C@H](Nc2cc(OC)nc(N)n2)C1.
What is the InChIKey of 6-methoxy-4-N-[(3S)-1-propylpyrrolidin-3-yl]pyrimidine-2,4-diamine?
The InChIKey is XTBFZMRBAMRWHS-VIFPVBQESA-N. The full InChI is InChI=1S/C12H21N5O/c1-3-5-17-6-4-9(8-17)14-10-7-11(18-2)16-12(13)15-10/h7,9H,3-6,8H2,1-2H3,(H3,13,14,15,16)/t9-/m0/s1.
What are the key properties of 6-methoxy-4-N-[(3S)-1-propylpyrrolidin-3-yl]pyrimidine-2,4-diamine?
6-methoxy-4-N-[(3S)-1-propylpyrrolidin-3-yl]pyrimidine-2,4-diamine has a molecular weight of 251.33 g/mol, XLogP of 0.96, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-4-N-[(3S)-1-propylpyrrolidin-3-yl]pyrimidine-2,4-diamine is sourced from PubChem (CID 164638135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).