4-N-[(3S,4S)-1-ethyl-4-methoxypyrrolidin-3-yl]-6-methoxypyrimidine-2,4-diamine

C12H21N5O2 — CID 122567257

IUPAC4-N-[(3S,4S)-1-ethyl-4-methoxypyrrolidin-3-yl]-6-methoxypyrimidine-2,4-diamine
SMILESCCN1C[C@H](Nc2cc(OC)nc(N)n2)[C@@H](OC)C1
InChIInChI=1S/C12H21N5O2/c1-4-17-6-8(9(7-17)18-2)14-10-5-11(19-3)16-12(13)15-10/h5,8-9H,4,6-7H2,1-3H3,(H3,13,14,15,16)/t8-,9-/m0/s1
InChIKeyJWNAAOKTXMSEHM-IUCAKERBSA-N
MW267.33 g/mol
LogP0.20
Rot. Bonds5

About 4-N-[(3S,4S)-1-ethyl-4-methoxypyrrolidin-3-yl]-6-methoxypyrimidine-2,4-diamine

4-N-[(3S,4S)-1-ethyl-4-methoxypyrrolidin-3-yl]-6-methoxypyrimidine-2,4-diamine (PubChem CID 122567257) has the molecular formula C12H21N5O2 and a molecular weight of 267.33 g/mol. Its IUPAC name is 4-N-[(3S,4S)-1-ethyl-4-methoxypyrrolidin-3-yl]-6-methoxypyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-[(3S,4S)-1-ethyl-4-methoxypyrrolidin-3-yl]-6-methoxypyrimidine-2,4-diamine
PubChem CID122567257
Molecular FormulaC12H21N5O2
Molecular Weight267.33 g/mol
Exact Mass267.17
IUPAC Name4-N-[(3S,4S)-1-ethyl-4-methoxypyrrolidin-3-yl]-6-methoxypyrimidine-2,4-diamine
SMILESCCN1C[C@H](Nc2cc(OC)nc(N)n2)[C@@H](OC)C1
InChIInChI=1S/C12H21N5O2/c1-4-17-6-8(9(7-17)18-2)14-10-5-11(19-3)16-12(13)15-10/h5,8-9H,4,6-7H2,1-3H3,(H3,13,14,15,16)/t8-,9-/m0/s1
InChIKeyJWNAAOKTXMSEHM-IUCAKERBSA-N
XLogP0.20
TPSA85.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 50.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-N-[(3S,4S)-1-ethyl-4-methoxypyrrolidin-3-yl]-6-methoxypyrimidine-2,4-diamine with MolForge

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Related Compounds

Pyrimidine, 2,4-diamino-6-(2-(diethylamino)ethoxy)-
CID 202117
4-N-butyl-6-methoxypyrimidine-2,4-diamine
CID 103817396
2-[2-[4-[2-(Dimethylamino)ethoxy]-6-(2-methoxyethylamino)pyrimidin-2-yl]oxyethyl]guanidine;hydrochloride
CID 44577031
2-[3-[4-[2-(Dimethylamino)ethoxy]-6-(2-methoxyethylamino)pyrimidin-2-yl]oxypropyl]guanidine;hydrochloride
CID 44577033
2-[3-[4-[2-(Dimethylamino)ethoxy]-6-(3-propan-2-yloxypropylamino)pyrimidin-2-yl]oxypropyl]guanidine;hydrochloride
CID 44577057
N-(2-methoxyethyl)-2,6-di(propan-2-yloxy)pyrimidin-4-amine
CID 44577415
6-ethoxy-4-N,4-N-dimethyl-2-N-(3-propan-2-yloxypropyl)pyrimidine-2,4-diamine
CID 44577416
4-[2-(dimethylamino)ethoxy]-6-ethoxy-N-(3-propan-2-yloxypropyl)pyrimidin-2-amine
CID 44577417
4-(2-aminoethoxy)-6-[2-(dimethylamino)ethoxy]-N-(3-propan-2-yloxypropyl)pyrimidin-2-amine
CID 44577448
2-(2-aminoethoxy)-6-[2-(dimethylamino)ethoxy]-N-(2-methoxyethyl)pyrimidin-4-amine
CID 44577491
2-(3-aminopropoxy)-6-[2-(dimethylamino)ethoxy]-N-(2-methoxyethyl)pyrimidin-4-amine
CID 44577492
2-(3-aminopropoxy)-6-[2-(dimethylamino)ethoxy]-N-(3-propan-2-yloxypropyl)pyrimidin-4-amine
CID 44577493

Frequently Asked Questions

What is the IUPAC name of 4-N-[(3S,4S)-1-ethyl-4-methoxypyrrolidin-3-yl]-6-methoxypyrimidine-2,4-diamine?
The IUPAC name of 4-N-[(3S,4S)-1-ethyl-4-methoxypyrrolidin-3-yl]-6-methoxypyrimidine-2,4-diamine (CID 122567257) is 4-N-[(3S,4S)-1-ethyl-4-methoxypyrrolidin-3-yl]-6-methoxypyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-[(3S,4S)-1-ethyl-4-methoxypyrrolidin-3-yl]-6-methoxypyrimidine-2,4-diamine?
The canonical SMILES for 4-N-[(3S,4S)-1-ethyl-4-methoxypyrrolidin-3-yl]-6-methoxypyrimidine-2,4-diamine is CCN1C[C@H](Nc2cc(OC)nc(N)n2)[C@@H](OC)C1.
What is the InChIKey of 4-N-[(3S,4S)-1-ethyl-4-methoxypyrrolidin-3-yl]-6-methoxypyrimidine-2,4-diamine?
The InChIKey is JWNAAOKTXMSEHM-IUCAKERBSA-N. The full InChI is InChI=1S/C12H21N5O2/c1-4-17-6-8(9(7-17)18-2)14-10-5-11(19-3)16-12(13)15-10/h5,8-9H,4,6-7H2,1-3H3,(H3,13,14,15,16)/t8-,9-/m0/s1.
What are the key properties of 4-N-[(3S,4S)-1-ethyl-4-methoxypyrrolidin-3-yl]-6-methoxypyrimidine-2,4-diamine?
4-N-[(3S,4S)-1-ethyl-4-methoxypyrrolidin-3-yl]-6-methoxypyrimidine-2,4-diamine has a molecular weight of 267.33 g/mol, XLogP of 0.20, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(3S,4S)-1-ethyl-4-methoxypyrrolidin-3-yl]-6-methoxypyrimidine-2,4-diamine is sourced from PubChem (CID 122567257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).